1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)urea

C18H16BrClN4O — CID 1223851

IUPAC1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)c1
InChIInChI=1S/C18H16BrClN4O/c1-12-3-2-4-15(9-12)21-18(25)22-17-16(19)11-24(23-17)10-13-5-7-14(20)8-6-13/h2-9,11H,10H2,1H3,(H2,21,22,23,25)
InChIKeyDMELGBUNYOANNU-UHFFFAOYSA-N
MW419.71 g/mol
LogP5.30
Rot. Bonds4

About 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)urea

1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)urea (PubChem CID 1223851) has the molecular formula C18H16BrClN4O and a molecular weight of 419.71 g/mol. Its IUPAC name is 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)urea
PubChem CID1223851
Molecular FormulaC18H16BrClN4O
Molecular Weight419.71 g/mol
Exact Mass418.02
IUPAC Name1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)c1
InChIInChI=1S/C18H16BrClN4O/c1-12-3-2-4-15(9-12)21-18(25)22-17-16(19)11-24(23-17)10-13-5-7-14(20)8-6-13/h2-9,11H,10H2,1H3,(H2,21,22,23,25)
InChIKeyDMELGBUNYOANNU-UHFFFAOYSA-N
XLogP5.30
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.71
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-N'-(1-methyl-1H-pyrazol-3-yl)urea
CID 2807713
N-(2,4-dichlorophenyl)-3-(dimethylamino)-4-phenyl-1H-pyrazole-1-carboxamide
CID 1473146
1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)phenyl)-3-(4-chlorophenyl)urea
CID 9822580
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560401
1-[4-bromo-1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 1297962
1-(1-Benzyl-3-propan-2-ylpyrazol-5-yl)-3-(3-chlorophenyl)urea
CID 71813146
1-[1-Benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chlorophenyl)urea
CID 118715833
1-[1-Benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 118715836
N-[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]-N'-phenylurea
CID 2813987
N-[1-(4-chlorobenzyl)-3-phenyl-1H-pyrazol-5-yl]acetamide
CID 2267427
1-(4-Bromo-1-methylpyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 2808947
1-[3-(4-Bromo-1-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea
CID 9822581

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)urea (CID 1223851) is 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)c1.
What is the InChIKey of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is DMELGBUNYOANNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN4O/c1-12-3-2-4-15(9-12)21-18(25)22-17-16(19)11-24(23-17)10-13-5-7-14(20)8-6-13/h2-9,11H,10H2,1H3,(H2,21,22,23,25).
What are the key properties of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)urea?
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 419.71 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 1223851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).