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

C17H19ClN4O2 — CID 71864249

IUPAC1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C17H19ClN4O2/c18-14-4-1-12(2-5-14)9-22-10-16(8-19-22)21-17(24)20-15-6-3-13(7-15)11-23/h1-6,8,10,13,15,23H,7,9,11H2,(H2,20,21,24)/t13-,15+/m0/s1
InChIKeyDKBURSOGXJDXGQ-DZGCQCFKSA-N
MW346.82 g/mol
LogP2.64
Rot. Bonds5

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

1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 71864249) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID71864249
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C17H19ClN4O2/c18-14-4-1-12(2-5-14)9-22-10-16(8-19-22)21-17(24)20-15-6-3-13(7-15)11-23/h1-6,8,10,13,15,23H,7,9,11H2,(H2,20,21,24)/t13-,15+/m0/s1
InChIKeyDKBURSOGXJDXGQ-DZGCQCFKSA-N
XLogP2.64
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.64
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

1-(1-adamantyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]urea
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1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 75390022
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CID 19407768
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1-(3-chloro-4-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 71864249) is 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is DKBURSOGXJDXGQ-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c18-14-4-1-12(2-5-14)9-22-10-16(8-19-22)21-17(24)20-15-6-3-13(7-15)11-23/h1-6,8,10,13,15,23H,7,9,11H2,(H2,20,21,24)/t13-,15+/m0/s1.
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 346.82 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 71864249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).