3-anilino-1-[4-(cyanomethyl)-1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

C26H30N6O — CID 89462268

IUPAC3-anilino-1-[4-(cyanomethyl)-1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILESCc1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)CC2)cc1C
InChIInChI=1S/C26H30N6O/c1-19-8-9-21(16-20(19)2)17-31-14-11-26(10-13-27,12-15-31)32-18-23(24(28)33)25(30-32)29-22-6-4-3-5-7-22/h3-9,16,18H,10-12,14-15,17H2,1-2H3,(H2,28,33)(H,29,30)
InChIKeyGAVJFGICZTYKQB-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.25
Rot. Bonds7

About 3-anilino-1-[4-(cyanomethyl)-1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

3-anilino-1-[4-(cyanomethyl)-1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 89462268) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 3-anilino-1-[4-(cyanomethyl)-1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[4-(cyanomethyl)-1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID89462268
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name3-anilino-1-[4-(cyanomethyl)-1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILESCc1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)CC2)cc1C
InChIInChI=1S/C26H30N6O/c1-19-8-9-21(16-20(19)2)17-31-14-11-26(10-13-27,12-15-31)32-18-23(24(28)33)25(30-32)29-22-6-4-3-5-7-22/h3-9,16,18H,10-12,14-15,17H2,1-2H3,(H2,28,33)(H,29,30)
InChIKeyGAVJFGICZTYKQB-UHFFFAOYSA-N
XLogP4.25
TPSA99.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.25
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-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (CID 89462268) is 3-anilino-1-[4-(cyanomethyl)-1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[4-(cyanomethyl)-1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[4-(cyanomethyl)-1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is Cc1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)CC2)cc1C.
What is the InChIKey of 3-anilino-1-[4-(cyanomethyl)-1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is GAVJFGICZTYKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-19-8-9-21(16-20(19)2)17-31-14-11-26(10-13-27,12-15-31)32-18-23(24(28)33)25(30-32)29-22-6-4-3-5-7-22/h3-9,16,18H,10-12,14-15,17H2,1-2H3,(H2,28,33)(H,29,30).
What are the key properties of 3-anilino-1-[4-(cyanomethyl)-1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[4-(cyanomethyl)-1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 442.57 g/mol, XLogP of 4.25, 7 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-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89462268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).