2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-phenyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-yl-1H-pyrazol-3-one

C47H37F2N9O2 — CID 167682002

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-phenyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-yl-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(-c2ccccc2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(-c2ccccn2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C24H19FN4O.C23H18FN5O/c25-18-13-10-16(11-14-18)12-15-19-22(17-6-2-1-3-7-17)28-29(23(19)30)24-26-20-8-4-5-9-21(20)27-24;24-16-11-8-15(9-12-16)10-13-17-21(20-7-3-4-14-25-20)28-29(22(17)30)23-26-18-5-1-2-6-19(18)27-23/h1-11,13-14,28H,12,15H2,(H,26,27);1-9,11-12,14,28H,10,13H2,(H,26,27)
InChIKeyKBCVKYHVQQFXJO-UHFFFAOYSA-N
MW797.87 g/mol
LogP8.66
Rot. Bonds10

About 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-phenyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-yl-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-phenyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-yl-1H-pyrazol-3-one (PubChem CID 167682002) has the molecular formula C47H37F2N9O2 and a molecular weight of 797.87 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-phenyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-phenyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-yl-1H-pyrazol-3-one
PubChem CID167682002
Molecular FormulaC47H37F2N9O2
Molecular Weight797.87 g/mol
Exact Mass797.30
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-phenyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-yl-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(-c2ccccc2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(-c2ccccn2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C24H19FN4O.C23H18FN5O/c25-18-13-10-16(11-14-18)12-15-19-22(17-6-2-1-3-7-17)28-29(23(19)30)24-26-20-8-4-5-9-21(20)27-24;24-16-11-8-15(9-12-16)10-13-17-21(20-7-3-4-14-25-20)28-29(22(17)30)23-26-18-5-1-2-6-19(18)27-23/h1-11,13-14,28H,12,15H2,(H,26,27);1-9,11-12,14,28H,10,13H2,(H,26,27)
InChIKeyKBCVKYHVQQFXJO-UHFFFAOYSA-N
XLogP8.66
TPSA145.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.87
LogP ≤ 58.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-phenyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-yl-1H-pyrazol-3-one with MolForge

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Related Compounds

2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide
CID 138961995
(2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[(4-fluorophenyl)methyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 137632668
(2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[(2,4,6-trifluorophenyl)methyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 137650833
4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 146485397
2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 146485441
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one
CID 146485442
5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-b]pyridin-2-yl)pyrazol-3-ol
CID 146485470
5-(1-acetylpiperidin-3-yl)-2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one
CID 146485889
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(4-pyridylmethylamino)methyl]pyrazol-3-ol
CID 146568860
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one
CID 146568861
2-(1H-benzimidazol-2-yl)-4-[2-(2-pyridyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridyl]pyrazol-3-ol
CID 146568889
2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonyl-4-piperidyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridyl]pyrazol-3-ol
CID 146568893

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-phenyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-yl-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-phenyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-yl-1H-pyrazol-3-one (CID 167682002) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-phenyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-phenyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-phenyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-yl-1H-pyrazol-3-one is O=c1c(CCc2ccc(F)cc2)c(-c2ccccc2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(-c2ccccn2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-phenyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-yl-1H-pyrazol-3-one?
The InChIKey is KBCVKYHVQQFXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O.C23H18FN5O/c25-18-13-10-16(11-14-18)12-15-19-22(17-6-2-1-3-7-17)28-29(23(19)30)24-26-20-8-4-5-9-21(20)27-24;24-16-11-8-15(9-12-16)10-13-17-21(20-7-3-4-14-25-20)28-29(22(17)30)23-26-18-5-1-2-6-19(18)27-23/h1-11,13-14,28H,12,15H2,(H,26,27);1-9,11-12,14,28H,10,13H2,(H,26,27).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-phenyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-yl-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-phenyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-yl-1H-pyrazol-3-one has a molecular weight of 797.87 g/mol, XLogP of 8.66, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-phenyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 167682002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).