1-[(3-chlorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea

C17H15ClN4O — CID 68565840

IUPAC1-[(3-chlorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESO=C(NCc1cccc(Cl)c1)Nc1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C17H15ClN4O/c18-15-3-1-2-12(8-15)9-19-17(23)22-16-6-4-13(5-7-16)14-10-20-21-11-14/h1-8,10-11H,9H2,(H,20,21)(H2,19,22,23)
InChIKeyLIKHRPJMIIDTOS-UHFFFAOYSA-N
MW326.79 g/mol
LogP4.05
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea

1-[(3-chlorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 68565840) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID68565840
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESO=C(NCc1cccc(Cl)c1)Nc1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C17H15ClN4O/c18-15-3-1-2-12(8-15)9-19-17(23)22-16-6-4-13(5-7-16)14-10-20-21-11-14/h1-8,10-11H,9H2,(H,20,21)(H2,19,22,23)
InChIKeyLIKHRPJMIIDTOS-UHFFFAOYSA-N
XLogP4.05
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-(1H-Pyrazol-4-yl)phenyl)-2-amino-2-(4-chlorophenyl)-acetamide
CID 46900281
6-(3-chlorophenyl)-4-(1H-indazol-5-yl)pyrimidin-2(1H)-one
CID 24759582
Rock-IN-D2
CID 45380564
1-benzyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 45381162
Rock-IN-D3
CID 68520643
1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68561683
1-[3-(dimethylamino)-1-phenylpropyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68561726
1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68562476
1-[(3-aminophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68562627
1-(cyclohexylmethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68563753
3-(4-(1H-Pyrazol-4-yl)phenyl)-1-benzyl-1-(2-hydroxyethyl)urea
CID 68565003
1-phenyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 71654759

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (CID 68565840) is 1-[(3-chlorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is O=C(NCc1cccc(Cl)c1)Nc1ccc(-c2cn[nH]c2)cc1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is LIKHRPJMIIDTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O/c18-15-3-1-2-12(8-15)9-19-17(23)22-16-6-4-13(5-7-16)14-10-20-21-11-14/h1-8,10-11H,9H2,(H,20,21)(H2,19,22,23).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
1-[(3-chlorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 326.79 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 68565840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).