methyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate

C14H14BrN3O3 — CID 994072

IUPACmethyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate
SMILESCCn1cc(Br)c(C(=O)Nc2ccccc2C(=O)OC)n1
InChIInChI=1S/C14H14BrN3O3/c1-3-18-8-10(15)12(17-18)13(19)16-11-7-5-4-6-9(11)14(20)21-2/h4-8H,3H2,1-2H3,(H,16,19)
InChIKeyKLDTVFPVUSOHRN-UHFFFAOYSA-N
MW352.19 g/mol
LogP2.70
Rot. Bonds4

About methyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate

methyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate (PubChem CID 994072) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is methyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate
PubChem CID994072
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Namemethyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate
SMILESCCn1cc(Br)c(C(=O)Nc2ccccc2C(=O)OC)n1
InChIInChI=1S/C14H14BrN3O3/c1-3-18-8-10(15)12(17-18)13(19)16-11-7-5-4-6-9(11)14(20)21-2/h4-8H,3H2,1-2H3,(H,16,19)
InChIKeyKLDTVFPVUSOHRN-UHFFFAOYSA-N
XLogP2.70
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate 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

N-(2-benzoylphenyl)-4-bromo-1-ethylpyrazole-3-carboxamide
CID 35325026
methyl 2-[(2-bromobenzoyl)amino]benzoate
CID 723592
dimethyl 5-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate
CID 19267253
4-bromo-1-ethyl-N-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 973635
[2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]phenyl]-tert-butylimino-oxidoazanium
CID 4582260
4-bromo-N-(2,6-dichlorophenyl)-1-ethylpyrazole-3-carboxamide
CID 19267283
4-bromo-N-(2,5-dichlorophenyl)-1-ethylpyrazole-3-carboxamide
CID 1210310
2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoic acid
CID 1214119
2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate
CID 7067902
4-bromo-1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]pyrazole-3-carboxamide
CID 3435911
4-bromo-1-ethyl-N-(4-pyrazol-1-ylphenyl)pyrazole-3-carboxamide
CID 35534221
methyl 2-[(1-methylimidazole-4-carbonyl)amino]benzoate
CID 103858088

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate (CID 994072) is methyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate is CCn1cc(Br)c(C(=O)Nc2ccccc2C(=O)OC)n1.
What is the InChIKey of methyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate?
The InChIKey is KLDTVFPVUSOHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-3-18-8-10(15)12(17-18)13(19)16-11-7-5-4-6-9(11)14(20)21-2/h4-8H,3H2,1-2H3,(H,16,19).
What are the key properties of methyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate?
methyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate has a molecular weight of 352.19 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate is sourced from PubChem (CID 994072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).