1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(2-chlorophenyl)urea

C15H18BrClN4O — CID 40722863

IUPAC1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(2-chlorophenyl)urea
SMILESCc1nn(CCCNC(=O)Nc2ccccc2Cl)c(C)c1Br
InChIInChI=1S/C15H18BrClN4O/c1-10-14(16)11(2)21(20-10)9-5-8-18-15(22)19-13-7-4-3-6-12(13)17/h3-4,6-7H,5,8-9H2,1-2H3,(H2,18,19,22)
InChIKeyJVGZCXOSDMIYGK-UHFFFAOYSA-N
MW385.69 g/mol
LogP4.13
Rot. Bonds5

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

1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(2-chlorophenyl)urea (PubChem CID 40722863) has the molecular formula C15H18BrClN4O and a molecular weight of 385.69 g/mol. Its IUPAC name is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(2-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(2-chlorophenyl)urea
PubChem CID40722863
Molecular FormulaC15H18BrClN4O
Molecular Weight385.69 g/mol
Exact Mass384.04
IUPAC Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(2-chlorophenyl)urea
SMILESCc1nn(CCCNC(=O)Nc2ccccc2Cl)c(C)c1Br
InChIInChI=1S/C15H18BrClN4O/c1-10-14(16)11(2)21(20-10)9-5-8-18-15(22)19-13-7-4-3-6-12(13)17/h3-4,6-7H,5,8-9H2,1-2H3,(H2,18,19,22)
InChIKeyJVGZCXOSDMIYGK-UHFFFAOYSA-N
XLogP4.13
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.69
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-naphthalen-1-ylurea
CID 17264652
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 35284622
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19573118
1-(2-chlorophenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea
CID 30948615
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 19561544
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2,6-dichlorophenyl)propanamide
CID 19559871
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-chlorophenyl)urea
CID 17297927
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477685
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]pyridine-3-carboxamide
CID 35284531
N-[3-[(2-bromo-3-chlorophenyl)carbamoylamino]propyl]acetamide
CID 99834298
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19573124
5-bromo-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]furan-2-carboxamide
CID 4772785

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(2-chlorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(2-chlorophenyl)urea (CID 40722863) is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(2-chlorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(2-chlorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(2-chlorophenyl)urea is Cc1nn(CCCNC(=O)Nc2ccccc2Cl)c(C)c1Br.
What is the InChIKey of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(2-chlorophenyl)urea?
The InChIKey is JVGZCXOSDMIYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClN4O/c1-10-14(16)11(2)21(20-10)9-5-8-18-15(22)19-13-7-4-3-6-12(13)17/h3-4,6-7H,5,8-9H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(2-chlorophenyl)urea?
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(2-chlorophenyl)urea has a molecular weight of 385.69 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(2-chlorophenyl)urea is sourced from PubChem (CID 40722863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).