1-(3-bromophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea

C20H19BrN4O — CID 70789124

IUPAC1-(3-bromophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea
SMILESO=C(Nc1cccc(Br)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIInChI=1S/C20H19BrN4O/c21-15-8-5-9-16(12-15)22-20(26)23-19-13-18(14-6-4-7-14)24-25(19)17-10-2-1-3-11-17/h1-3,5,8-14H,4,6-7H2,(H2,22,23,26)
InChIKeyWMKOFHYQCJBOLA-UHFFFAOYSA-N
MW411.30 g/mol
LogP5.55
Rot. Bonds4

About 1-(3-bromophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea

1-(3-bromophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea (PubChem CID 70789124) has the molecular formula C20H19BrN4O and a molecular weight of 411.30 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea
PubChem CID70789124
Molecular FormulaC20H19BrN4O
Molecular Weight411.30 g/mol
Exact Mass410.07
IUPAC Name1-(3-bromophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea
SMILESO=C(Nc1cccc(Br)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIInChI=1S/C20H19BrN4O/c21-15-8-5-9-16(12-15)22-20(26)23-19-13-18(14-6-4-7-14)24-25(19)17-10-2-1-3-11-17/h1-3,5,8-14H,4,6-7H2,(H2,22,23,26)
InChIKeyWMKOFHYQCJBOLA-UHFFFAOYSA-N
XLogP5.55
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.30
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-1-phenylurea
CID 736191
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CID 10915062
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylurea
CID 10871761
3-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-1-phenylurea
CID 770920
1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-p-tolylurea
CID 1052080
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-fluorophenyl)urea
CID 9929096
1-Benzyl-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea
CID 11057181
1-[3,5-Bis(trifluoromethyl)phenyl]-3-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]urea
CID 18475802
1-[3-(2-Methylbutan-2-yl)-1-phenylpyrazol-5-yl]-3-phenylurea
CID 9841250
1-[3-(1-Methylcyclohexyl)-1-phenylpyrazol-5-yl]-3-phenylurea
CID 9929486
1-[1-(4-Aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
CID 10871795
1-(3-Aminophenyl)-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea
CID 10882616

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea?
The IUPAC name of 1-(3-bromophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea (CID 70789124) is 1-(3-bromophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea?
The canonical SMILES for 1-(3-bromophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea is O=C(Nc1cccc(Br)c1)Nc1cc(C2CCC2)nn1-c1ccccc1.
What is the InChIKey of 1-(3-bromophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea?
The InChIKey is WMKOFHYQCJBOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O/c21-15-8-5-9-16(12-15)22-20(26)23-19-13-18(14-6-4-7-14)24-25(19)17-10-2-1-3-11-17/h1-3,5,8-14H,4,6-7H2,(H2,22,23,26).
What are the key properties of 1-(3-bromophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea?
1-(3-bromophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea has a molecular weight of 411.30 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea is sourced from PubChem (CID 70789124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).