1-(4-bromophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea

C18H17BrN4O2 — CID 1240119

IUPAC1-(4-bromophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea
SMILESCc1c(NC(=O)Nc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H17BrN4O2/c1-12-16(21-18(25)20-14-10-8-13(19)9-11-14)17(24)23(22(12)2)15-6-4-3-5-7-15/h3-11H,1-2H3,(H2,20,21,25)
InChIKeyAFNFUDZGKRZEER-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.89
Rot. Bonds3

About 1-(4-bromophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea

1-(4-bromophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea (PubChem CID 1240119) has the molecular formula C18H17BrN4O2 and a molecular weight of 401.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea
PubChem CID1240119
Molecular FormulaC18H17BrN4O2
Molecular Weight401.26 g/mol
Exact Mass400.05
IUPAC Name1-(4-bromophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea
SMILESCc1c(NC(=O)Nc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H17BrN4O2/c1-12-16(21-18(25)20-14-10-8-13(19)9-11-14)17(24)23(22(12)2)15-6-4-3-5-7-15/h3-11H,1-2H3,(H2,20,21,25)
InChIKeyAFNFUDZGKRZEER-UHFFFAOYSA-N
XLogP3.89
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)urea
CID 2211632
1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-phenylurea
CID 735751
N'-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N-methyl-N-phenylurea
CID 2945312
1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-(3-fluorophenyl)urea
CID 287146
3-(4-Antipyrinyl)-1-phenyl-2-thiourea
CID 679920
(5E)-1-(4-bromophenyl)-5-[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)hydrazinylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1040375
1-(2,3-dimethyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-4-yl)-3-(4-iodophenyl)urea
CID 16036926
1-(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-fluorophenyl)urea
CID 310357
4,4'-[methylenebis(methylimino)]bis[1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one]
CID 69935
2-(4-bromoanilino)-N-(cyclohexylcarbamoyl)acetamide
CID 4806444
3-(4-Bromoanilino)-4-chloro-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)pyrrole-2,5-dione
CID 49844073
1-(4-Bromophenyl)-3-(6-methyl-3-oxo-2-phenylpyridazin-4-yl)urea
CID 44236091

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
The IUPAC name of 1-(4-bromophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea (CID 1240119) is 1-(4-bromophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
The canonical SMILES for 1-(4-bromophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea is Cc1c(NC(=O)Nc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-(4-bromophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
The InChIKey is AFNFUDZGKRZEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2/c1-12-16(21-18(25)20-14-10-8-13(19)9-11-14)17(24)23(22(12)2)15-6-4-3-5-7-15/h3-11H,1-2H3,(H2,20,21,25).
What are the key properties of 1-(4-bromophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
1-(4-bromophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea has a molecular weight of 401.26 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea is sourced from PubChem (CID 1240119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).