3-anilino-1-[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

C27H32N6O — CID 89473524

IUPAC3-anilino-1-[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILESCC(C)c1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)CC2)cc1
InChIInChI=1S/C27H32N6O/c1-20(2)22-10-8-21(9-11-22)18-32-16-13-27(12-15-28,14-17-32)33-19-24(25(29)34)26(31-33)30-23-6-4-3-5-7-23/h3-11,19-20H,12-14,16-18H2,1-2H3,(H2,29,34)(H,30,31)
InChIKeyOZHNYCPEJKWFAE-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.75
Rot. Bonds8

About 3-anilino-1-[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

3-anilino-1-[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 89473524) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 3-anilino-1-[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID89473524
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name3-anilino-1-[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILESCC(C)c1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)CC2)cc1
InChIInChI=1S/C27H32N6O/c1-20(2)22-10-8-21(9-11-22)18-32-16-13-27(12-15-28,14-17-32)33-19-24(25(29)34)26(31-33)30-23-6-4-3-5-7-23/h3-11,19-20H,12-14,16-18H2,1-2H3,(H2,29,34)(H,30,31)
InChIKeyOZHNYCPEJKWFAE-UHFFFAOYSA-N
XLogP4.75
TPSA99.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (CID 89473524) is 3-anilino-1-[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is CC(C)c1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)CC2)cc1.
What is the InChIKey of 3-anilino-1-[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is OZHNYCPEJKWFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-20(2)22-10-8-21(9-11-22)18-32-16-13-27(12-15-28,14-17-32)33-19-24(25(29)34)26(31-33)30-23-6-4-3-5-7-23/h3-11,19-20H,12-14,16-18H2,1-2H3,(H2,29,34)(H,30,31).
What are the key properties of 3-anilino-1-[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89473524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).