butyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate

C16H18BrN3O3 — CID 3641535

IUPACbutyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2nn(C)cc2Br)cc1
InChIInChI=1S/C16H18BrN3O3/c1-3-4-9-23-16(22)11-5-7-12(8-6-11)18-15(21)14-13(17)10-20(2)19-14/h5-8,10H,3-4,9H2,1-2H3,(H,18,21)
InChIKeyVSYBOSBINAJABF-UHFFFAOYSA-N
MW380.24 g/mol
LogP3.39
Rot. Bonds6

About butyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate

butyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate (PubChem CID 3641535) has the molecular formula C16H18BrN3O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is butyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate
PubChem CID3641535
Molecular FormulaC16H18BrN3O3
Molecular Weight380.24 g/mol
Exact Mass379.05
IUPAC Namebutyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2nn(C)cc2Br)cc1
InChIInChI=1S/C16H18BrN3O3/c1-3-4-9-23-16(22)11-5-7-12(8-6-11)18-15(21)14-13(17)10-20(2)19-14/h5-8,10H,3-4,9H2,1-2H3,(H,18,21)
InChIKeyVSYBOSBINAJABF-UHFFFAOYSA-N
XLogP3.39
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[({[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}carbothioyl)amino]benzoate
CID 1225939
4-[(2-Ethyl-2H-pyrazole-3-carbonyl)-amino]-benzoic acid isopropyl ester
CID 841888
methyl 4-[({[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}carbothioyl)amino]benzoate
CID 994540
isopropyl 4-{[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}benzoate
CID 1226242
butyl 4-[({[(4-bromo-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}carbothioyl)amino]benzoate
CID 1764318
methyl 2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 6466448
ethyl 4-{[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}benzoate
CID 1301789
methyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}benzoate
CID 994072
methyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 2167889
ethyl 4-({[1-phenyl-3-(4-pyridinyl)-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1287871
isopropyl 4-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 1316580
ethyl 4-({[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1342829

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate?
The IUPAC name of butyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate (CID 3641535) is butyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate?
The canonical SMILES for butyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2nn(C)cc2Br)cc1.
What is the InChIKey of butyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate?
The InChIKey is VSYBOSBINAJABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3/c1-3-4-9-23-16(22)11-5-7-12(8-6-11)18-15(21)14-13(17)10-20(2)19-14/h5-8,10H,3-4,9H2,1-2H3,(H,18,21).
What are the key properties of butyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate?
butyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate has a molecular weight of 380.24 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate is sourced from PubChem (CID 3641535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).