1-[5-(4-t-Butylphenyl)-4-hydroxy-1-methyl-1H-pyrazol-3-yl]ethanone (HCID 67050084)

기본 정보

표준 SMILES: CC(=O)c1nn(C)c(-c2ccc(C(C)(C)C)cc2)c1O
InChIKey: WZUJLXJYVMOWPR-UHFFFAOYSA-N
분자식: C16H20N2O2
평균 분자량: 272.34 g/mol
단동위원소 질량: 272.15247789

이름 및 식별자

우선 이름: 1-[5-(4-t-Butylphenyl)-4-hydroxy-1-methyl-1H-pyrazol-3-yl]ethanone
IUPAC: 1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone

이름 및 동의어

SCHEMBL1482964WZUJLXJYVMOWPR-UHFFFAOYSA-N1-[5-(4-t-Butylphenyl)-4-hydroxy-1-methyl-1H-pyrazol-3-yl]ethanone1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methyl-1H-pyrazol-3-yl]ethanone

데이터베이스 식별자

PubChem CID: 67050084

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 55.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 20
형식 전하: 0
복잡도: 356

관련 반응

27건

반응 기록 만들기

HRID 108139반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 108392반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 146856반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 293135반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 951230반응물로Validation data from https://doi.org/10.1039/C8SC04228D

HRID 1571532반응물로Training data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1881555생성물로uspto-grants-2012_11

HRID 1881556반응물로uspto-grants-2012_11

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