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

C22H26ClN5O — CID 95073730

IUPAC(3S)-N-butyl-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CCCN(c2nccn3nc(-c4ccccc4Cl)cc23)C1
InChIInChI=1S/C22H26ClN5O/c1-2-3-10-25-22(29)16-7-6-12-27(15-16)21-20-14-19(26-28(20)13-11-24-21)17-8-4-5-9-18(17)23/h4-5,8-9,11,13-14,16H,2-3,6-7,10,12,15H2,1H3,(H,25,29)/t16-/m0/s1
InChIKeyZQAGTLWVULJKHS-INIZCTEOSA-N
MW411.94 g/mol
LogP4.18
Rot. Bonds6

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

(3S)-N-butyl-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide (PubChem CID 95073730) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is (3S)-N-butyl-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-butyl-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
PubChem CID95073730
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name(3S)-N-butyl-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CCCN(c2nccn3nc(-c4ccccc4Cl)cc23)C1
InChIInChI=1S/C22H26ClN5O/c1-2-3-10-25-22(29)16-7-6-12-27(15-16)21-20-14-19(26-28(20)13-11-24-21)17-8-4-5-9-18(17)23/h4-5,8-9,11,13-14,16H,2-3,6-7,10,12,15H2,1H3,(H,25,29)/t16-/m0/s1
InChIKeyZQAGTLWVULJKHS-INIZCTEOSA-N
XLogP4.18
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 95073786
(3R)-N-benzyl-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 95073731
N-[(2-chlorophenyl)methyl]-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 53086050
(3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-cyclopentylpiperidine-3-carboxamide
CID 95073723
(3R)-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-pentylpiperidine-3-carboxamide
CID 92892149
(3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3,5-difluorophenyl)methyl]piperidine-3-carboxamide
CID 95073759
1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 53086065
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 95073750
(3R)-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 95073700
(3S)-N-benzyl-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 92892016
1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 53085986
ethyl (3R)-1-[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate
CID 95183731

Frequently Asked Questions

What is the IUPAC name of (3S)-N-butyl-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-butyl-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide (CID 95073730) is (3S)-N-butyl-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-butyl-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-butyl-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide is CCCCNC(=O)[C@H]1CCCN(c2nccn3nc(-c4ccccc4Cl)cc23)C1.
What is the InChIKey of (3S)-N-butyl-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide?
The InChIKey is ZQAGTLWVULJKHS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26ClN5O/c1-2-3-10-25-22(29)16-7-6-12-27(15-16)21-20-14-19(26-28(20)13-11-24-21)17-8-4-5-9-18(17)23/h4-5,8-9,11,13-14,16H,2-3,6-7,10,12,15H2,1H3,(H,25,29)/t16-/m0/s1.
What are the key properties of (3S)-N-butyl-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide?
(3S)-N-butyl-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide has a molecular weight of 411.94 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-butyl-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95073730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).