4-(3-(3-Carboxy-5-hydroxy-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl)allylidene)-4,5-dihydro-5-oxo-1-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxylic acid
기본 정보
- CAS
76552-35-7- 표준 SMILES
O=C(O)C1=NN(CC(F)(F)F)C(=O)/C1=C\C=C\c1c(C(=O)O)[nH]n(CC(F)(F)F)c1=O- InChIKey
FYNVRPHWKVCWNA-YDCWOTKKSA-N- 분자식
- C15H10F6N4O6
- 평균 분자량
- 456.25 g/mol
- 단동위원소 질량
- 456.05045302
이름 및 식별자
- 우선 이름
- 4-(3-(3-Carboxy-5-hydroxy-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl)allylidene)-4,5-dihydro-5-oxo-1-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxylic acid
- IUPAC
- (4Z)-4-[(E)-3-[5-carboxy-3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
- 영어명
- 4-[3-[3-carboxy-5-hydroxy-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]allylidene]-4,5-dihydro-5-oxo-1-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxylic acid
- 분자식
- C15H10F6N4O6
- 분자량
- 456.25
이름 및 동의어
76552-35-74-[3-[3-Carboxy-5-Oxo-1-(2,2,2-Trifluoroethyl)-2H-Pyrazol-4-Yl]Prop-2-Enylidene]-5-Oxo-1-(2,2,2-Trifluoroethyl)Pyrazole-3-Carboxylic AcidEINECS 278-491-8FYNVRPHWKVCWNA-YDCWOTKKSA-N4-(3-(3-Carboxy-5-hydroxy-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl)allylidene)-4,5-dihydro-5-oxo-1-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxylic acid4-[3-[3-carboxy-5-hydroxy-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]allylidene]-4,5-dihydro-5-oxo-1-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxylic acid4-[3-[3-Carboxy-5-hydroxy-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-2-propenylidene]-4,5-dihydro-5-oxo-1-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxylic acid1H-Pyrazole-3-carboxylic acid, 4-[3-[3-carboxy-1,5-dihydro-5-oxo-1-(2,2,2-trifluoroethyl)-4H-pyrazol-4-ylidene]-1-propen-1-yl]-5-hydroxy-1-(2,2,2-trifluoroethyl)-
데이터베이스 식별자
- CAS
76552-35-7- PubChem CID
- 6365757
물성
구조 계산 물성
- XLogP
- 2.1
- 극성 표면적
- 140 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 962
물리화학적 성질
- 끓는 점
- 603.3 · 603.3±65.0 °C(Predicted)
- 밀도
- 1.75 · 1.75±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 0.12 · 0.12±0.20(Predicted)
관련 반응
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