1-[1-benzyl-4-(cyanomethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C24H25FN6O — CID 89462575

IUPAC1-[1-benzyl-4-(cyanomethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H25FN6O/c25-19-6-8-20(9-7-19)28-23-21(22(27)32)17-31(29-23)24(10-13-26)11-14-30(15-12-24)16-18-4-2-1-3-5-18/h1-9,17H,10-12,14-16H2,(H2,27,32)(H,28,29)
InChIKeyCQPNYUJCIHQJAG-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.77
Rot. Bonds7

About 1-[1-benzyl-4-(cyanomethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[1-benzyl-4-(cyanomethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 89462575) has the molecular formula C24H25FN6O and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-[1-benzyl-4-(cyanomethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-benzyl-4-(cyanomethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID89462575
Molecular FormulaC24H25FN6O
Molecular Weight432.50 g/mol
Exact Mass432.21
IUPAC Name1-[1-benzyl-4-(cyanomethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H25FN6O/c25-19-6-8-20(9-7-19)28-23-21(22(27)32)17-31(29-23)24(10-13-26)11-14-30(15-12-24)16-18-4-2-1-3-5-18/h1-9,17H,10-12,14-16H2,(H2,27,32)(H,28,29)
InChIKeyCQPNYUJCIHQJAG-UHFFFAOYSA-N
XLogP3.77
TPSA99.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-4-(cyanomethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[1-benzyl-4-(cyanomethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 89462575) is 1-[1-benzyl-4-(cyanomethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-benzyl-4-(cyanomethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-benzyl-4-(cyanomethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[1-benzyl-4-(cyanomethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is CQPNYUJCIHQJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O/c25-19-6-8-20(9-7-19)28-23-21(22(27)32)17-31(29-23)24(10-13-26)11-14-30(15-12-24)16-18-4-2-1-3-5-18/h1-9,17H,10-12,14-16H2,(H2,27,32)(H,28,29).
What are the key properties of 1-[1-benzyl-4-(cyanomethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[1-benzyl-4-(cyanomethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-4-(cyanomethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 89462575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).