1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

C28H31N5O — CID 50796512

IUPAC1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CCCN(c3nccn4nc(-c5ccc(C)c(C)c5)cc34)C2)cc1
InChIInChI=1S/C28H31N5O/c1-19-6-9-22(10-7-19)17-30-28(34)24-5-4-13-32(18-24)27-26-16-25(31-33(26)14-12-29-27)23-11-8-20(2)21(3)15-23/h6-12,14-16,24H,4-5,13,17-18H2,1-3H3,(H,30,34)
InChIKeyJAODOWWXYZCHGF-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.85
Rot. Bonds5

About 1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 50796512) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID50796512
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CCCN(c3nccn4nc(-c5ccc(C)c(C)c5)cc34)C2)cc1
InChIInChI=1S/C28H31N5O/c1-19-6-9-22(10-7-19)17-30-28(34)24-5-4-13-32(18-24)27-26-16-25(31-33(26)14-12-29-27)23-11-8-20(2)21(3)15-23/h6-12,14-16,24H,4-5,13,17-18H2,1-3H3,(H,30,34)
InChIKeyJAODOWWXYZCHGF-UHFFFAOYSA-N
XLogP4.85
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-benzyl-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 92892016
(3S)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 92892068
(3S)-N-[(4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 95073624
N-[(3,4-dimethylphenyl)methyl]-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-4-carboxamide
CID 50797333
1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 53086001
(3R)-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 95073700
(3S)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 92892088
(3R)-N-[(4-fluorophenyl)methyl]-1-[2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 92892125
(3R)-N-benzyl-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 95073731
(3R)-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-pentylpiperidine-3-carboxamide
CID 92892149
1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 53085986
[(3R)-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92892013

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (CID 50796512) is 1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is Cc1ccc(CNC(=O)C2CCCN(c3nccn4nc(-c5ccc(C)c(C)c5)cc34)C2)cc1.
What is the InChIKey of 1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is JAODOWWXYZCHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-19-6-9-22(10-7-19)17-30-28(34)24-5-4-13-32(18-24)27-26-16-25(31-33(26)14-12-29-27)23-11-8-20(2)21(3)15-23/h6-12,14-16,24H,4-5,13,17-18H2,1-3H3,(H,30,34).
What are the key properties of 1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 50796512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).