1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

C16H17ClN4O2 — CID 71864259

IUPAC1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(Nc1cnn(-c2ccccc2Cl)c1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C16H17ClN4O2/c17-14-3-1-2-4-15(14)21-9-13(8-18-21)20-16(23)19-12-6-5-11(7-12)10-22/h1-6,8-9,11-12,22H,7,10H2,(H2,19,20,23)/t11-,12+/m0/s1
InChIKeyXCXVCFUYAFROQD-NWDGAFQWSA-N
MW332.79 g/mol
LogP2.58
Rot. Bonds4

About 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 71864259) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID71864259
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(Nc1cnn(-c2ccccc2Cl)c1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C16H17ClN4O2/c17-14-3-1-2-4-15(14)21-9-13(8-18-21)20-16(23)19-12-6-5-11(7-12)10-22/h1-6,8-9,11-12,22H,7,10H2,(H2,19,20,23)/t11-,12+/m0/s1
InChIKeyXCXVCFUYAFROQD-NWDGAFQWSA-N
XLogP2.58
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-[1-(2-Chlorophenyl)pyrazol-4-yl]-3-(4-hydroxycyclohexyl)urea
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1-(2-chlorophenyl)-3-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 71864259) is 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is O=C(Nc1cnn(-c2ccccc2Cl)c1)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is XCXVCFUYAFROQD-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c17-14-3-1-2-4-15(14)21-9-13(8-18-21)20-16(23)19-12-6-5-11(7-12)10-22/h1-6,8-9,11-12,22H,7,10H2,(H2,19,20,23)/t11-,12+/m0/s1.
What are the key properties of 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 332.79 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 71864259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).