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

C27H28ClN5O — CID 95073786

IUPAC(3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)[C@H]1CCCN(c2nccn3nc(-c4ccccc4Cl)cc23)C1
InChIInChI=1S/C27H28ClN5O/c28-23-13-5-4-12-22(23)24-18-25-26(29-15-17-33(25)31-24)32-16-7-11-21(19-32)27(34)30-14-6-10-20-8-2-1-3-9-20/h1-5,8-9,12-13,15,17-18,21H,6-7,10-11,14,16,19H2,(H,30,34)/t21-/m0/s1
InChIKeyBCVNUFYZUXVFAO-NRFANRHFSA-N
MW474.01 g/mol
LogP5.02
Rot. Bonds7

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

(3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide (PubChem CID 95073786) has the molecular formula C27H28ClN5O and a molecular weight of 474.01 g/mol. Its IUPAC name is (3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
PubChem CID95073786
Molecular FormulaC27H28ClN5O
Molecular Weight474.01 g/mol
Exact Mass473.20
IUPAC Name(3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)[C@H]1CCCN(c2nccn3nc(-c4ccccc4Cl)cc23)C1
InChIInChI=1S/C27H28ClN5O/c28-23-13-5-4-12-22(23)24-18-25-26(29-15-17-33(25)31-24)32-16-7-11-21(19-32)27(34)30-14-6-10-20-8-2-1-3-9-20/h1-5,8-9,12-13,15,17-18,21H,6-7,10-11,14,16,19H2,(H,30,34)/t21-/m0/s1
InChIKeyBCVNUFYZUXVFAO-NRFANRHFSA-N
XLogP5.02
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.01
LogP ≤ 55.02
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)-N-butyl-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 95073730
(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
1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 53086065
(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-(2-phenylethyl)piperidine-3-carboxamide
CID 95073700
(3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3,5-difluorophenyl)methyl]piperidine-3-carboxamide
CID 95073759
1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 53085986
(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-pentylpiperidine-3-carboxamide
CID 92892149
(3S)-N-benzyl-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 92892016
(3R)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide
CID 92892063

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide (CID 95073786) is (3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide is O=C(NCCCc1ccccc1)[C@H]1CCCN(c2nccn3nc(-c4ccccc4Cl)cc23)C1.
What is the InChIKey of (3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide?
The InChIKey is BCVNUFYZUXVFAO-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28ClN5O/c28-23-13-5-4-12-22(23)24-18-25-26(29-15-17-33(25)31-24)32-16-7-11-21(19-32)27(34)30-14-6-10-20-8-2-1-3-9-20/h1-5,8-9,12-13,15,17-18,21H,6-7,10-11,14,16,19H2,(H,30,34)/t21-/m0/s1.
What are the key properties of (3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide?
(3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide has a molecular weight of 474.01 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 95073786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).