2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one

C21H18ClFN4O — CID 146568876

IUPAC2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(C2CC2)[nH]n1-c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C21H18ClFN4O/c22-14-6-10-17-18(11-14)25-21(24-17)27-20(28)16(19(26-27)13-4-5-13)9-3-12-1-7-15(23)8-2-12/h1-2,6-8,10-11,13,26H,3-5,9H2,(H,24,25)
InChIKeyFURTZXXCEKGDJK-UHFFFAOYSA-N
MW396.85 g/mol
LogP4.50
Rot. Bonds5

About 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one

2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one (PubChem CID 146568876) has the molecular formula C21H18ClFN4O and a molecular weight of 396.85 g/mol. Its IUPAC name is 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one
PubChem CID146568876
Molecular FormulaC21H18ClFN4O
Molecular Weight396.85 g/mol
Exact Mass396.12
IUPAC Name2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(C2CC2)[nH]n1-c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C21H18ClFN4O/c22-14-6-10-17-18(11-14)25-21(24-17)27-20(28)16(19(26-27)13-4-5-13)9-3-12-1-7-15(23)8-2-12/h1-2,6-8,10-11,13,26H,3-5,9H2,(H,24,25)
InChIKeyFURTZXXCEKGDJK-UHFFFAOYSA-N
XLogP4.50
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one (CID 146568876) is 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one is O=c1c(CCc2ccc(F)cc2)c(C2CC2)[nH]n1-c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one?
The InChIKey is FURTZXXCEKGDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O/c22-14-6-10-17-18(11-14)25-21(24-17)27-20(28)16(19(26-27)13-4-5-13)9-3-12-1-7-15(23)8-2-12/h1-2,6-8,10-11,13,26H,3-5,9H2,(H,24,25).
What are the key properties of 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one?
2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one has a molecular weight of 396.85 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 146568876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).