1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-(2-methylphenyl)urea

C19H19BrN4O — CID 35281169

IUPAC1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccc(-n2nc(C)c(Br)c2C)cc1
InChIInChI=1S/C19H19BrN4O/c1-12-6-4-5-7-17(12)22-19(25)21-15-8-10-16(11-9-15)24-14(3)18(20)13(2)23-24/h4-11H,1-3H3,(H2,21,22,25)
InChIKeyRKRYGEPSTWRADA-UHFFFAOYSA-N
MW399.29 g/mol
LogP5.20
Rot. Bonds3

About 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-(2-methylphenyl)urea

1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-(2-methylphenyl)urea (PubChem CID 35281169) has the molecular formula C19H19BrN4O and a molecular weight of 399.29 g/mol. Its IUPAC name is 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-(2-methylphenyl)urea
PubChem CID35281169
Molecular FormulaC19H19BrN4O
Molecular Weight399.29 g/mol
Exact Mass398.07
IUPAC Name1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccc(-n2nc(C)c(Br)c2C)cc1
InChIInChI=1S/C19H19BrN4O/c1-12-6-4-5-7-17(12)22-19(25)21-15-8-10-16(11-9-15)24-14(3)18(20)13(2)23-24/h4-11H,1-3H3,(H2,21,22,25)
InChIKeyRKRYGEPSTWRADA-UHFFFAOYSA-N
XLogP5.20
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.29
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-butylurea
CID 35281038
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(propanoylamino)phenyl]benzamide
CID 55787983
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide
CID 55762936
1-(4-tert-butylphenyl)-3-(2-methylphenyl)urea
CID 58646099
1-(2-methylphenyl)-3-(4-nitrosophenyl)urea
CID 174923533
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(triazol-1-yl)phenyl]benzamide
CID 112835326
1-(3,4-dimethylphenyl)-3-(2-methylphenyl)urea
CID 19165586
1-(3,4-dichlorophenyl)-3-(2-methylphenyl)urea
CID 769282
1-[4-(chloromethyl)phenyl]-3-(2-methylphenyl)urea
CID 22459222
1-(2-methylphenyl)-3-[3-[(2-methylphenyl)carbamoylamino]phenyl]urea
CID 1110848
N-(4-acetamido-3-chlorophenyl)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzamide
CID 46408440
N-(5-acetamido-2-fluorophenyl)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzamide
CID 55608701

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-(2-methylphenyl)urea (CID 35281169) is 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)Nc1ccc(-n2nc(C)c(Br)c2C)cc1.
What is the InChIKey of 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-(2-methylphenyl)urea?
The InChIKey is RKRYGEPSTWRADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O/c1-12-6-4-5-7-17(12)22-19(25)21-15-8-10-16(11-9-15)24-14(3)18(20)13(2)23-24/h4-11H,1-3H3,(H2,21,22,25).
What are the key properties of 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-(2-methylphenyl)urea?
1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-(2-methylphenyl)urea has a molecular weight of 399.29 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 35281169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).