4-아미노-1-메틸-3-프로필-5-피라졸카르복사미드

4-Amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

HCID 3338044CAS 139756-02-8

기본 정보

표준 SMILES: CCCc1nn(C)c(C(N)=O)c1N
InChIKey: PZMXDLWWQHYXGY-UHFFFAOYSA-N
분자식: C8H14N4O
평균 분자량: 182.22 g/mol
단동위원소 질량: 182.11676107

개요

4-amino-1-methyl-3-propylpyrazole-5-carboxamide is a multi-substituted pyrazolecarboxamide used in the industrial synthesis of sildenafil. It is a member of pyrazoles and a monocarboxylic acid amide.

이름 및 식별자

우선 이름: 4-Amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
IUPAC: 4-amino-1-methyl-3-propylpyrazole-5-carboxamide
현지명: 4-아미노-1-메틸-3-프로필-5-피라졸카르복사미드
영어명: 4-Amino-1-methyl-3-propyl-5-pyrazolecarboxamide
분자식: C8H14N4O
분자량: 182.22

이름 및 동의어

139756-02-84-amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamideDTXSID10391592RefChem:517482DTXCID603424534-amino-1-methyl-3-N-propyl-1H-pyrazole-5-carboxamide4-Amino-1-methyl-3-n-propyl-5-pyrazolecarboxamide1H-Pyrazole-5-carboxamide, 4-amino-1-methyl-3-propyl-19756-62-8MFCD029276824-amino-1-methyl-3-propylpyrazole-5-carboxamide4-amino-2-methyl-5-propylpyrazole-3-carboxamide

이름 더 보기

4-아미노-1-메틸-3-프로필-5-피라졸카르복사미드4-AMINO-1-METHYL-3-N-PROPYL PYRAZOLE-5-CARBOXAMIDEAILDE-006-3-n-propyL5-pyrazolecarboxamideSildenafil Impurity IV-31H-Pyrazole-5-carboxamide,4-am4-Amino-1-methyl-3-propyl-1H-pyrazo

4-Amino-1-methyl-3-propylpyrazole-5-formylamineSildenafil Amino Amide Impurity4-amino-1-methyl-3-n-propylpyrazole-5-carboxamide3-n-propyl-4-amino-5-carboxamido-N-methylpyrazole4-AMINO-1-METHYL-3-PROPYL-5-PYRAZOLECARBOXAMIDESildenafil Impurity 3EN300-17249334-amino-2-methyl-5-propyl-pyrazole-3-carboxamide

데이터베이스 식별자

CAS: 139756-02-8
PubChem CID: 3338044
DTXSID: DTXSID10391592
ChEBI: CHEBI:59006
EC Number: 604-160-8
Nikkaji: J1.255.457E

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 86.9 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 197

물리화학적 성질

녹는점: 98 · 98-101 °C(lit.)
끓는 점: 325.9 · 325.9±42.0 °C(Predicted)
밀도: 1.32 · 1.32±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 클로로포름, 에틸아세테이트, 메탄올에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 15.3 · 15.30±0.50(Predicted)
색상: 미색부터 페일 베이지까지
InChI: InChI=1S/C8H14N4O/c1-3-4-5-6(9)7(8(10)13)12(2)11-5/h3-4,9H2,1-2H3,(H2,10,13)
InChIKey: PZMXDLWWQHYXGY-UHFFFAOYSA-N
SMILES: N1(C)C(C(N)=O)=C(N)C(CCC)=N1

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.