2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-one

C27H30FN5O3 — CID 155924834

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-one
SMILESCC(C)(O)C(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C27H30FN5O3/c1-27(2,36)25(35)32-15-13-18(14-16-32)23-20(12-9-17-7-10-19(28)11-8-17)24(34)33(31-23)26-29-21-5-3-4-6-22(21)30-26/h3-8,10-11,18,31,36H,9,12-16H2,1-2H3,(H,29,30)
InChIKeyAOVJZURCAIVLTL-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.44
Rot. Bonds6

About 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-one (PubChem CID 155924834) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-one
PubChem CID155924834
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-one
SMILESCC(C)(O)C(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C27H30FN5O3/c1-27(2,36)25(35)32-15-13-18(14-16-32)23-20(12-9-17-7-10-19(28)11-8-17)24(34)33(31-23)26-29-21-5-3-4-6-22(21)30-26/h3-8,10-11,18,31,36H,9,12-16H2,1-2H3,(H,29,30)
InChIKeyAOVJZURCAIVLTL-UHFFFAOYSA-N
XLogP3.44
TPSA107.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1H-benzimidazol-2-yl)-4-benzyl-3-methyl-1H-pyrazol-5-ol
CID 1948735
Kdm4-IN-3
CID 25097317
Huhs015
CID 71696702
4-benzyl-5-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-one
CID 76317799
4-[(4-fluorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one
CID 76321508
4-benzyl-5-methyl-2-(6-phenyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one
CID 76325111
2-(1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 76332353
2-(1H-benzimidazol-2-yl)-5-methyl-4-[(4-phenylphenyl)methyl]-1H-pyrazol-3-one
CID 76332354
2-(1H-benzimidazol-2-yl)-5-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
CID 76335981
5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
CID 76335984
6-(2-amino-3H-benzimidazol-5-yl)-5-methyl-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134307705
N-{(2S)-3-(Biphenyl-4-yl)-1-[(2S)-2-(5,6-difluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl}-2-hydroxy-2-methylpropanamide
CID 49782850

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-one (CID 155924834) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-one is CC(C)(O)C(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-one?
The InChIKey is AOVJZURCAIVLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-27(2,36)25(35)32-15-13-18(14-16-32)23-20(12-9-17-7-10-19(28)11-8-17)24(34)33(31-23)26-29-21-5-3-4-6-22(21)30-26/h3-8,10-11,18,31,36H,9,12-16H2,1-2H3,(H,29,30).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-one has a molecular weight of 491.57 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 155924834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).