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

C17H20N4O2 — CID 111630456

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
SMILESO=C(NCc1cnn(-c2ccccc2)c1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C17H20N4O2/c22-12-13-6-7-15(8-13)20-17(23)18-9-14-10-19-21(11-14)16-4-2-1-3-5-16/h1-7,10-11,13,15,22H,8-9,12H2,(H2,18,20,23)/t13-,15+/m0/s1
InChIKeyKNRUPFOGAAPBEH-DZGCQCFKSA-N
MW312.37 g/mol
LogP1.61
Rot. Bonds5

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

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea (PubChem CID 111630456) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
PubChem CID111630456
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
SMILESO=C(NCc1cnn(-c2ccccc2)c1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C17H20N4O2/c22-12-13-6-7-15(8-13)20-17(23)18-9-14-10-19-21(11-14)16-4-2-1-3-5-16/h1-7,10-11,13,15,22H,8-9,12H2,(H2,18,20,23)/t13-,15+/m0/s1
InChIKeyKNRUPFOGAAPBEH-DZGCQCFKSA-N
XLogP1.61
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-phenoxyphenyl)methyl]urea
CID 111630846
2-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60790945
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 111630637
1-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 99792880
1-[(2R)-1-hydroxypropan-2-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 94029140
3-amino-N-[(1-phenylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide
CID 66008582
1-[(1-hydroxycyclohexyl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 110936520
3-(hydroxymethyl)-N-[(1-phenylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 111443610
1-benzyl-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrazole-4-carboxamide
CID 111696717
1-(3-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]pyrazole-4-carboxamide
CID 111661678
1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 75390022
1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 71886534

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea (CID 111630456) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea is O=C(NCc1cnn(-c2ccccc2)c1)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
The InChIKey is KNRUPFOGAAPBEH-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H20N4O2/c22-12-13-6-7-15(8-13)20-17(23)18-9-14-10-19-21(11-14)16-4-2-1-3-5-16/h1-7,10-11,13,15,22H,8-9,12H2,(H2,18,20,23)/t13-,15+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea has a molecular weight of 312.37 g/mol, XLogP of 1.61, 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-[(1-phenylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 111630456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).