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

C27H30FN5O3 — CID 146569450

IUPAC2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one
SMILESCC(C)(O)C(=O)N1CCC(CCc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1
InChIInChI=1S/C27H30FN5O3/c1-27(2,36)25(35)32-15-13-17(14-16-32)7-12-20-23(18-8-10-19(28)11-9-18)31-33(24(20)34)26-29-21-5-3-4-6-22(21)30-26/h3-6,8-11,17,31,36H,7,12-16H2,1-2H3,(H,29,30)
InChIKeyADKZPEXVEWFBSJ-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.79
Rot. Bonds6

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

2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one (PubChem CID 146569450) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one
PubChem CID146569450
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one
SMILESCC(C)(O)C(=O)N1CCC(CCc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1
InChIInChI=1S/C27H30FN5O3/c1-27(2,36)25(35)32-15-13-17(14-16-32)7-12-20-23(18-8-10-19(28)11-9-18)31-33(24(20)34)26-29-21-5-3-4-6-22(21)30-26/h3-6,8-11,17,31,36H,7,12-16H2,1-2H3,(H,29,30)
InChIKeyADKZPEXVEWFBSJ-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one (CID 146569450) is 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one is CC(C)(O)C(=O)N1CCC(CCc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one?
The InChIKey is ADKZPEXVEWFBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-27(2,36)25(35)32-15-13-17(14-16-32)7-12-20-23(18-8-10-19(28)11-9-18)31-33(24(20)34)26-29-21-5-3-4-6-22(21)30-26/h3-6,8-11,17,31,36H,7,12-16H2,1-2H3,(H,29,30).
What are the key properties of 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one has a molecular weight of 491.57 g/mol, XLogP of 3.79, 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)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 146569450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).