5-Methyl-1-phenylpyrazole-3-carbaldehyde (HCID 14135236)

기본 정보

표준 SMILES: Cc1cc(C=O)nn1-c1ccccc1
InChIKey: XVYUFMIOZLCWCT-UHFFFAOYSA-N
분자식: C11H10N2O
평균 분자량: 186.21 g/mol
단동위원소 질량: 186.07931295

이름 및 식별자

우선 이름: 5-Methyl-1-phenylpyrazole-3-carbaldehyde
IUPAC: 5-methyl-1-phenylpyrazole-3-carbaldehyde

이름 및 동의어

32464-78-15-Methyl-1-phenyl-1H-pyrazole-3-carbaldehyde5-methyl-1-phenylpyrazole-3-carbaldehydeSCHEMBL2517750SCHEMBL2517751SCHEMBL5106402XVYUFMIOZLCWCT-UHFFFAOYSA-N3-formyl-5-methyl-1-phenylpyrazoleSB365945-methyl 1-phenylpyrazole-3-carbaldehyde

데이터베이스 식별자

PubChem CID: 14135236

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 34.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 201

관련 반응

18건

반응 기록 만들기

HRID 191268반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 301260반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 663797반응물로Training data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 799835반응물로Test data from https://doi.org/10.1039/C8SC04228D

HRID 816742생성물로Test data from https://doi.org/10.1039/C8SC04228D

HRID 941344반응물로Validation data from https://doi.org/10.1039/C8SC04228D

HRID 952948반응물로Validation data from https://doi.org/10.1039/C8SC04228D

HRID 1124203반응물로Training data from https://doi.org/10.1039/C8SC04228D (7/10)

화합물 노트

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