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

C15H18BrClN4O — CID 19405684

IUPAC1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-butylurea
SMILESCCCCNC(=O)Nc1nn(Cc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C15H18BrClN4O/c1-2-3-8-18-15(22)19-14-13(16)10-21(20-14)9-11-4-6-12(17)7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H2,18,19,20,22)
InChIKeyHGJGFVNGGNEMCX-UHFFFAOYSA-N
MW385.69 g/mol
LogP4.27
Rot. Bonds6

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

1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-butylurea (PubChem CID 19405684) has the molecular formula C15H18BrClN4O and a molecular weight of 385.69 g/mol. Its IUPAC name is 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-butylurea.

Molecular Properties

Compound Name1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-butylurea
PubChem CID19405684
Molecular FormulaC15H18BrClN4O
Molecular Weight385.69 g/mol
Exact Mass384.04
IUPAC Name1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-butylurea
SMILESCCCCNC(=O)Nc1nn(Cc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C15H18BrClN4O/c1-2-3-8-18-15(22)19-14-13(16)10-21(20-14)9-11-4-6-12(17)7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H2,18,19,20,22)
InChIKeyHGJGFVNGGNEMCX-UHFFFAOYSA-N
XLogP4.27
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.69
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-butylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19284270
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea
CID 19397408
2-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19284205
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
CID 19405685
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromopyrazol-1-yl)propanamide
CID 19284399
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 11154069
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea
CID 19393342
4-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498483
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea
CID 19394949
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 19284266
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(4-chlorophenyl)urea
CID 19334044
4,5-dibromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide
CID 19284303

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-butylurea?
The IUPAC name of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-butylurea (CID 19405684) is 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-butylurea.
What is the SMILES notation for 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-butylurea?
The canonical SMILES for 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-butylurea is CCCCNC(=O)Nc1nn(Cc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-butylurea?
The InChIKey is HGJGFVNGGNEMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClN4O/c1-2-3-8-18-15(22)19-14-13(16)10-21(20-14)9-11-4-6-12(17)7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H2,18,19,20,22).
What are the key properties of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-butylurea?
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-butylurea has a molecular weight of 385.69 g/mol, XLogP of 4.27, 6 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-butylurea is sourced from PubChem (CID 19405684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).