2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C24H24F3N5O — CID 146569052

IUPAC2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESO=c1c(CCC2CCNCC2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C24H24F3N5O/c25-24(26,27)17-8-6-16(7-9-17)21-18(10-5-15-11-13-28-14-12-15)22(33)32(31-21)23-29-19-3-1-2-4-20(19)30-23/h1-4,6-9,15,28,31H,5,10-14H2,(H,29,30)
InChIKeyCJCDVKPATCGGQN-UHFFFAOYSA-N
MW455.48 g/mol
LogP4.66
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 146569052) has the molecular formula C24H24F3N5O and a molecular weight of 455.48 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID146569052
Molecular FormulaC24H24F3N5O
Molecular Weight455.48 g/mol
Exact Mass455.19
IUPAC Name2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESO=c1c(CCC2CCNCC2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C24H24F3N5O/c25-24(26,27)17-8-6-16(7-9-17)21-18(10-5-15-11-13-28-14-12-15)22(33)32(31-21)23-29-19-3-1-2-4-20(19)30-23/h1-4,6-9,15,28,31H,5,10-14H2,(H,29,30)
InChIKeyCJCDVKPATCGGQN-UHFFFAOYSA-N
XLogP4.66
TPSA78.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 146569052) is 2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is O=c1c(CCC2CCNCC2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is CJCDVKPATCGGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O/c25-24(26,27)17-8-6-16(7-9-17)21-18(10-5-15-11-13-28-14-12-15)22(33)32(31-21)23-29-19-3-1-2-4-20(19)30-23/h1-4,6-9,15,28,31H,5,10-14H2,(H,29,30).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 455.48 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 146569052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).