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

C27H27ClFN5O2 — CID 146485776

IUPAC2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one
SMILESO=C(c1ccc(F)cc1)N1CCC(CCc2c(C3CC3)[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c2=O)CC1
InChIInChI=1S/C27H27ClFN5O2/c28-19-6-10-22-23(15-19)31-27(30-22)34-26(36)21(24(32-34)17-2-3-17)9-1-16-11-13-33(14-12-16)25(35)18-4-7-20(29)8-5-18/h4-8,10,15-17,32H,1-3,9,11-14H2,(H,30,31)
InChIKeyQHCRJRAPHLUJIK-UHFFFAOYSA-N
MW508.00 g/mol
LogP5.20
Rot. Bonds6

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

2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one (PubChem CID 146485776) has the molecular formula C27H27ClFN5O2 and a molecular weight of 508.00 g/mol. Its IUPAC name is 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one
PubChem CID146485776
Molecular FormulaC27H27ClFN5O2
Molecular Weight508.00 g/mol
Exact Mass507.18
IUPAC Name2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one
SMILESO=C(c1ccc(F)cc1)N1CCC(CCc2c(C3CC3)[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c2=O)CC1
InChIInChI=1S/C27H27ClFN5O2/c28-19-6-10-22-23(15-19)31-27(30-22)34-26(36)21(24(32-34)17-2-3-17)9-1-16-11-13-33(14-12-16)25(35)18-4-7-20(29)8-5-18/h4-8,10,15-17,32H,1-3,9,11-14H2,(H,30,31)
InChIKeyQHCRJRAPHLUJIK-UHFFFAOYSA-N
XLogP5.20
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one (CID 146485776) is 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one is O=C(c1ccc(F)cc1)N1CCC(CCc2c(C3CC3)[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c2=O)CC1.
What is the InChIKey of 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one?
The InChIKey is QHCRJRAPHLUJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O2/c28-19-6-10-22-23(15-19)31-27(30-22)34-26(36)21(24(32-34)17-2-3-17)9-1-16-11-13-33(14-12-16)25(35)18-4-7-20(29)8-5-18/h4-8,10,15-17,32H,1-3,9,11-14H2,(H,30,31).
What are the key properties of 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one?
2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one has a molecular weight of 508.00 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 146485776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).