3-[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-benzyl-1-methylurea

C24H22ClN5O — CID 42685189

IUPAC3-[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-benzyl-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)Nc1c(-c2ccc(Cl)cc2)nn(-c2ccccc2)c1N
InChIInChI=1S/C24H22ClN5O/c1-29(16-17-8-4-2-5-9-17)24(31)27-22-21(18-12-14-19(25)15-13-18)28-30(23(22)26)20-10-6-3-7-11-20/h2-15H,16,26H2,1H3,(H,27,31)
InChIKeyQXITZPAJVPTWEX-UHFFFAOYSA-N
MW431.93 g/mol
LogP5.44
Rot. Bonds5

About 3-[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-benzyl-1-methylurea

3-[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-benzyl-1-methylurea (PubChem CID 42685189) has the molecular formula C24H22ClN5O and a molecular weight of 431.93 g/mol. Its IUPAC name is 3-[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-benzyl-1-methylurea.

Molecular Properties

Compound Name3-[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-benzyl-1-methylurea
PubChem CID42685189
Molecular FormulaC24H22ClN5O
Molecular Weight431.93 g/mol
Exact Mass431.15
IUPAC Name3-[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-benzyl-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)Nc1c(-c2ccc(Cl)cc2)nn(-c2ccccc2)c1N
InChIInChI=1S/C24H22ClN5O/c1-29(16-17-8-4-2-5-9-17)24(31)27-22-21(18-12-14-19(25)15-13-18)28-30(23(22)26)20-10-6-3-7-11-20/h2-15H,16,26H2,1H3,(H,27,31)
InChIKeyQXITZPAJVPTWEX-UHFFFAOYSA-N
XLogP5.44
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.93
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea
CID 42685093
1-[5-amino-1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]-3-cyclopropylurea
CID 42684964
phenyl N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]carbamate
CID 42684862
N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-4-phenylpiperazine-1-carboxamide
CID 42685121
5-amino-N-[4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]phenyl]-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide
CID 139225071
1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea
CID 42873178
1-[5-amino-3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-(cyclopropylmethyl)urea
CID 42685255
1-[5-amino-1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-3-cyclopropylurea
CID 42685065
1-benzyl-3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-methylurea
CID 60611272
4-(5-amino-4-methyl-1-phenylpyrazol-3-yl)benzoic acid
CID 145013429
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methyl-3-(2-methylpropyl)urea
CID 122160112
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methyl-3-prop-2-ynylurea
CID 122132230

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-benzyl-1-methylurea?
The IUPAC name of 3-[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-benzyl-1-methylurea (CID 42685189) is 3-[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-benzyl-1-methylurea.
What is the SMILES notation for 3-[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-benzyl-1-methylurea?
The canonical SMILES for 3-[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-benzyl-1-methylurea is CN(Cc1ccccc1)C(=O)Nc1c(-c2ccc(Cl)cc2)nn(-c2ccccc2)c1N.
What is the InChIKey of 3-[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-benzyl-1-methylurea?
The InChIKey is QXITZPAJVPTWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O/c1-29(16-17-8-4-2-5-9-17)24(31)27-22-21(18-12-14-19(25)15-13-18)28-30(23(22)26)20-10-6-3-7-11-20/h2-15H,16,26H2,1H3,(H,27,31).
What are the key properties of 3-[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-benzyl-1-methylurea?
3-[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-benzyl-1-methylurea has a molecular weight of 431.93 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-benzyl-1-methylurea is sourced from PubChem (CID 42685189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).