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

C26H26ClN5O — CID 92892068

IUPAC(3S)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2CCCN(c3nccn4nc(-c5cccc(Cl)c5)cc34)C2)cc1
InChIInChI=1S/C26H26ClN5O/c1-18-7-9-19(10-8-18)16-29-26(33)21-5-3-12-31(17-21)25-24-15-23(30-32(24)13-11-28-25)20-4-2-6-22(27)14-20/h2,4,6-11,13-15,21H,3,5,12,16-17H2,1H3,(H,29,33)/t21-/m0/s1
InChIKeyPGLBBHKNXBCRNV-NRFANRHFSA-N
MW459.98 g/mol
LogP4.89
Rot. Bonds5

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

(3S)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92892068) has the molecular formula C26H26ClN5O and a molecular weight of 459.98 g/mol. Its IUPAC name is (3S)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92892068
Molecular FormulaC26H26ClN5O
Molecular Weight459.98 g/mol
Exact Mass459.18
IUPAC Name(3S)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2CCCN(c3nccn4nc(-c5cccc(Cl)c5)cc34)C2)cc1
InChIInChI=1S/C26H26ClN5O/c1-18-7-9-19(10-8-18)16-29-26(33)21-5-3-12-31(17-21)25-24-15-23(30-32(24)13-11-28-25)20-4-2-6-22(27)14-20/h2,4,6-11,13-15,21H,3,5,12,16-17H2,1H3,(H,29,33)/t21-/m0/s1
InChIKeyPGLBBHKNXBCRNV-NRFANRHFSA-N
XLogP4.89
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 92892088
1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 50796512
(3S)-N-benzyl-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 92892016
(3S)-N-[(4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 95073624
(3R)-N-[(4-fluorophenyl)methyl]-1-[2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 92892125
1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 53086001
(3R)-N-benzyl-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 95073731
(3R)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide
CID 92892063
(3R)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide
CID 92892093
1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 50796543
(3R)-N-[(2-chlorophenyl)methyl]-1-[2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 92892131
(3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3,5-difluorophenyl)methyl]piperidine-3-carboxamide
CID 95073759

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (CID 92892068) is (3S)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is Cc1ccc(CNC(=O)[C@H]2CCCN(c3nccn4nc(-c5cccc(Cl)c5)cc34)C2)cc1.
What is the InChIKey of (3S)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is PGLBBHKNXBCRNV-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26ClN5O/c1-18-7-9-19(10-8-18)16-29-26(33)21-5-3-12-31(17-21)25-24-15-23(30-32(24)13-11-28-25)20-4-2-6-22(27)14-20/h2,4,6-11,13-15,21H,3,5,12,16-17H2,1H3,(H,29,33)/t21-/m0/s1.
What are the key properties of (3S)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 459.98 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92892068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).