1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-butylurea

C16H21BrN4O — CID 35281038

IUPAC1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-butylurea
SMILESCCCCNC(=O)Nc1ccc(-n2nc(C)c(Br)c2C)cc1
InChIInChI=1S/C16H21BrN4O/c1-4-5-10-18-16(22)19-13-6-8-14(9-7-13)21-12(3)15(17)11(2)20-21/h6-9H,4-5,10H2,1-3H3,(H2,18,19,22)
InChIKeyCBBIITUIJDXDEG-UHFFFAOYSA-N
MW365.28 g/mol
LogP4.17
Rot. Bonds5

About 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-butylurea

1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-butylurea (PubChem CID 35281038) has the molecular formula C16H21BrN4O and a molecular weight of 365.28 g/mol. Its IUPAC name is 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-butylurea.

Molecular Properties

Compound Name1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-butylurea
PubChem CID35281038
Molecular FormulaC16H21BrN4O
Molecular Weight365.28 g/mol
Exact Mass364.09
IUPAC Name1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-butylurea
SMILESCCCCNC(=O)Nc1ccc(-n2nc(C)c(Br)c2C)cc1
InChIInChI=1S/C16H21BrN4O/c1-4-5-10-18-16(22)19-13-6-8-14(9-7-13)21-12(3)15(17)11(2)20-21/h6-9H,4-5,10H2,1-3H3,(H2,18,19,22)
InChIKeyCBBIITUIJDXDEG-UHFFFAOYSA-N
XLogP4.17
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 54.17
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-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-(2-methylphenyl)urea
CID 35281169
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(propanoylamino)phenyl]benzamide
CID 55787983
4-bromo-N-[4-(butylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide
CID 13224121
1-(4-aminophenyl)-3-butylurea
CID 28785616
N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]pentanamide
CID 35281504
ethyl N-[2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]ethyl]carbamate
CID 56558959
4-(butylcarbamoylamino)benzenesulfonyl chloride
CID 2757350
2-bromo-5-(butylcarbamoylamino)benzoic acid
CID 115295946
N-[1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 62129242
2-[1-[4-(hydroxycarbamoylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 175229448
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylacetamide
CID 19525673
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]acetamide
CID 7358190

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-butylurea?
The IUPAC name of 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-butylurea (CID 35281038) is 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-butylurea.
What is the SMILES notation for 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-butylurea?
The canonical SMILES for 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-butylurea is CCCCNC(=O)Nc1ccc(-n2nc(C)c(Br)c2C)cc1.
What is the InChIKey of 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-butylurea?
The InChIKey is CBBIITUIJDXDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O/c1-4-5-10-18-16(22)19-13-6-8-14(9-7-13)21-12(3)15(17)11(2)20-21/h6-9H,4-5,10H2,1-3H3,(H2,18,19,22).
What are the key properties of 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-butylurea?
1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-butylurea has a molecular weight of 365.28 g/mol, XLogP of 4.17, 5 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-butylurea is sourced from PubChem (CID 35281038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).