1-(2-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrazole-3-carboxamide

C16H16ClN3O2 — CID 111661281

IUPAC1-(2-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrazole-3-carboxamide
SMILESO=C(N[C@@H]1C=C[C@H](CO)C1)c1ccn(-c2ccccc2Cl)n1
InChIInChI=1S/C16H16ClN3O2/c17-13-3-1-2-4-15(13)20-8-7-14(19-20)16(22)18-12-6-5-11(9-12)10-21/h1-8,11-12,21H,9-10H2,(H,18,22)/t11-,12+/m0/s1
InChIKeyKIKULFTXHDWVMZ-NWDGAFQWSA-N
MW317.78 g/mol
LogP2.19
Rot. Bonds4

About 1-(2-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrazole-3-carboxamide

1-(2-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrazole-3-carboxamide (PubChem CID 111661281) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrazole-3-carboxamide
PubChem CID111661281
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name1-(2-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrazole-3-carboxamide
SMILESO=C(N[C@@H]1C=C[C@H](CO)C1)c1ccn(-c2ccccc2Cl)n1
InChIInChI=1S/C16H16ClN3O2/c17-13-3-1-2-4-15(13)20-8-7-14(19-20)16(22)18-12-6-5-11(9-12)10-21/h1-8,11-12,21H,9-10H2,(H,18,22)/t11-,12+/m0/s1
InChIKeyKIKULFTXHDWVMZ-NWDGAFQWSA-N
XLogP2.19
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrazole-3-carboxamide (CID 111661281) is 1-(2-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrazole-3-carboxamide is O=C(N[C@@H]1C=C[C@H](CO)C1)c1ccn(-c2ccccc2Cl)n1.
What is the InChIKey of 1-(2-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrazole-3-carboxamide?
The InChIKey is KIKULFTXHDWVMZ-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c17-13-3-1-2-4-15(13)20-8-7-14(19-20)16(22)18-12-6-5-11(9-12)10-21/h1-8,11-12,21H,9-10H2,(H,18,22)/t11-,12+/m0/s1.
What are the key properties of 1-(2-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrazole-3-carboxamide?
1-(2-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrazole-3-carboxamide has a molecular weight of 317.78 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 111661281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).