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

C18H22N4O2 — CID 71864264

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea
SMILESCc1cnn(Cc2ccc(NC(=O)N[C@@H]3C=C[C@H](CO)C3)cc2)c1
InChIInChI=1S/C18H22N4O2/c1-13-9-19-22(10-13)11-14-2-5-16(6-3-14)20-18(24)21-17-7-4-15(8-17)12-23/h2-7,9-10,15,17,23H,8,11-12H2,1H3,(H2,20,21,24)/t15-,17+/m0/s1
InChIKeyZBYSDLOMOQIFMH-DOTOQJQBSA-N
MW326.40 g/mol
LogP2.30
Rot. Bonds5

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

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea (PubChem CID 71864264) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea
PubChem CID71864264
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea
SMILESCc1cnn(Cc2ccc(NC(=O)N[C@@H]3C=C[C@H](CO)C3)cc2)c1
InChIInChI=1S/C18H22N4O2/c1-13-9-19-22(10-13)11-14-2-5-16(6-3-14)20-18(24)21-17-7-4-15(8-17)12-23/h2-7,9-10,15,17,23H,8,11-12H2,1H3,(H2,20,21,24)/t15-,17+/m0/s1
InChIKeyZBYSDLOMOQIFMH-DOTOQJQBSA-N
XLogP2.30
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.30
H-Bond Donors ≤ 53
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-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea (CID 71864264) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea is Cc1cnn(Cc2ccc(NC(=O)N[C@@H]3C=C[C@H](CO)C3)cc2)c1.
What is the InChIKey of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea?
The InChIKey is ZBYSDLOMOQIFMH-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-9-19-22(10-13)11-14-2-5-16(6-3-14)20-18(24)21-17-7-4-15(8-17)12-23/h2-7,9-10,15,17,23H,8,11-12H2,1H3,(H2,20,21,24)/t15-,17+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea has a molecular weight of 326.40 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 71864264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).