1-[4-(cyanomethyl)-1-(2-phenylacetyl)piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide

C24H27N5O3 — CID 158878488

IUPAC1-[4-(cyanomethyl)-1-(2-phenylacetyl)piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C24H27N5O3/c25-11-8-24(9-12-28(13-10-24)22(31)14-17-4-2-1-3-5-17)29-16-19(23(26)32)20(27-29)15-21(30)18-6-7-18/h1-5,16,18H,6-10,12-15H2,(H2,26,32)
InChIKeyJCSXFUNLXPZYOR-UHFFFAOYSA-N
MW433.51 g/mol
LogP1.98
Rot. Bonds8

About 1-[4-(cyanomethyl)-1-(2-phenylacetyl)piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-(2-phenylacetyl)piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide (PubChem CID 158878488) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(2-phenylacetyl)piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(2-phenylacetyl)piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
PubChem CID158878488
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name1-[4-(cyanomethyl)-1-(2-phenylacetyl)piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C24H27N5O3/c25-11-8-24(9-12-28(13-10-24)22(31)14-17-4-2-1-3-5-17)29-16-19(23(26)32)20(27-29)15-21(30)18-6-7-18/h1-5,16,18H,6-10,12-15H2,(H2,26,32)
InChIKeyJCSXFUNLXPZYOR-UHFFFAOYSA-N
XLogP1.98
TPSA122.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-(2-phenylacetyl)piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(2-phenylacetyl)piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide (CID 158878488) is 1-[4-(cyanomethyl)-1-(2-phenylacetyl)piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(2-phenylacetyl)piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(2-phenylacetyl)piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(C(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(2-phenylacetyl)piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
The InChIKey is JCSXFUNLXPZYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c25-11-8-24(9-12-28(13-10-24)22(31)14-17-4-2-1-3-5-17)29-16-19(23(26)32)20(27-29)15-21(30)18-6-7-18/h1-5,16,18H,6-10,12-15H2,(H2,26,32).
What are the key properties of 1-[4-(cyanomethyl)-1-(2-phenylacetyl)piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(2-phenylacetyl)piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-(2-phenylacetyl)piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 158878488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).