1H-Pyrazole-5-carboxylic acid, 3-bromo-1-(3-chloro-2-pyridinyl)-4,5-dihydro-, ethyl ester

HCID 10065383

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 500011-91-6
표준 SMILES: CCOC(=O)C1CC(Br)=NN1c1ncccc1Cl
InChIKey: GUAZTUMVVYURLC-UHFFFAOYSA-N
분자식: C11H11BrClN3O2
평균 분자량: 332.58 g/mol
단동위원소 질량: 330.97231637

이름 및 식별자

우선 이름: 1H-Pyrazole-5-carboxylic acid, 3-bromo-1-(3-chloro-2-pyridinyl)-4,5-dihydro-, ethyl ester
IUPAC: ethyl 5-bromo-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate
영어명: 5-BROMO-2-(3-CHLORO-PYRIDIN-2-YL)-3,4-DIHYDRO-2H-PYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER
분자식: C11H11BrClN3O2
분자량: 332.58

이름 및 동의어

Ethyl 3-bromo-1-(3-chloropyridin-2-yl)-4,5-dihydro-1H-pyrazole-5-carboxylateDTXSID801123251EC 805-389-81H-Pyrazole-5-carboxylic acid, 3-bromo-1-(3-chloro-2-pyridinyl)-4,5-dihydro-, ethyl esterRefChem:439102DTXCID101554790805-389-8500011-91-6MFCD09955583Ethyl 5-bromo-2-(3-chloropyridin-2-yl)-3,4-dihydropyrazole-3-carboxylateethyl 3-bromo-1-(3-chloro-2-pyridinyl)-4,5-dihydro-1H-pyrazole-5-carboxylate5-bromo-2-(3-chloro-pyridin-2-yl)-3,4-dihydro-2h-pyrazole-3-carboxylic acid ethyl ester

이름 더 보기

2-(3-bromo-4-ethyl-4,5-dihydro-1H-pyrazol-1-yl)-3-chloropyridineEthyl?3-bromo-1-(3-chloro-2-pyridinyl)-4,5-dihydro-1H-pyrazole-5-carboxylate5-BROMO-2-(3-CHLORO-PYRIDIN-2-YL)-3,4-DIHYDRO-2H-PYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER ISO 9001：2015 REACH

SCHEMBL1581329GUAZTUMVVYURLC-UHFFFAOYSA-NSY385504DB-401189NS00006662G63137Ethyl 1-(3-chloro-2-pyridinyl)-3-bromo-2-pyrazoline-5-carboxylateEthyl 3-Bromo-1-(3-chloro-2-pyridyl)-4,5-dihydropyrazole-5-carboxylate

데이터베이스 식별자

CAS: 500011-91-6
PubChem CID: 10065383
DTXSID: DTXSID801123251
EC Number: 805-389-8

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 54.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 18
형식 전하: 0
복잡도: 353

물리화학적 성질

녹는점: 59 · 59-60 °C
끓는 점: 396.1 · 396.1±52.0 °C(Predicted)
밀도: 1.68 · 1.68±0.1 g/cm3(Predicted)
산도 계수 (pKa): 4.54 · 4.54±0.29(Predicted)
InChI: InChI=1S/C11H11BrClN3O2/c1-2-18-11(17)8-6-9(12)15-16(8)10-7(13)4-3-5-14-10/h3-5,8H,2,6H2,1H3
InChIKey: GUAZTUMVVYURLC-UHFFFAOYSA-N
SMILES: N1(C2=NC=CC=C2Cl)C(C(OCC)=O)CC(Br)=N1