methyl 4-[(3-bromobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate

C14H14BrN3O3 — CID 95749063

IUPACmethyl 4-[(3-bromobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(Br)c2)c(C)nn1C
InChIInChI=1S/C14H14BrN3O3/c1-8-11(12(14(20)21-3)18(2)17-8)16-13(19)9-5-4-6-10(15)7-9/h4-7H,1-3H3,(H,16,19)
InChIKeyGJBFMXGYHBTWPT-UHFFFAOYSA-N
MW352.19 g/mol
LogP2.53
Rot. Bonds3

About methyl 4-[(3-bromobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate

methyl 4-[(3-bromobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 95749063) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is methyl 4-[(3-bromobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-bromobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
PubChem CID95749063
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Namemethyl 4-[(3-bromobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(Br)c2)c(C)nn1C
InChIInChI=1S/C14H14BrN3O3/c1-8-11(12(14(20)21-3)18(2)17-8)16-13(19)9-5-4-6-10(15)7-9/h4-7H,1-3H3,(H,16,19)
InChIKeyGJBFMXGYHBTWPT-UHFFFAOYSA-N
XLogP2.53
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(3-methoxybenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749076
methyl 4-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748867
methyl 4-[(6-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748913
methyl 1,3-dimethyl-4-[(2,3,4,5,6-pentafluorobenzoyl)amino]pyrazole-5-carboxylate
CID 95749126
methyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749120
3-[(3-bromophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 19393406
methyl 4-[(1-ethylpyrazole-3-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748815
3-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 17088711
3-bromo-N-(2,3,4,5,6-pentafluorophenyl)benzamide
CID 4048917
3-bromo-N-(2-methyltriazol-4-yl)benzamide
CID 112535280
methyl 4-[[4-[(4-chloropyrazol-1-yl)methyl]benzoyl]amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748802
methyl 4-[2-(3-chlorophenoxy)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate
CID 110280784

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-bromobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-[(3-bromobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate (CID 95749063) is methyl 4-[(3-bromobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[(3-bromobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[(3-bromobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate is COC(=O)c1c(NC(=O)c2cccc(Br)c2)c(C)nn1C.
What is the InChIKey of methyl 4-[(3-bromobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is GJBFMXGYHBTWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-8-11(12(14(20)21-3)18(2)17-8)16-13(19)9-5-4-6-10(15)7-9/h4-7H,1-3H3,(H,16,19).
What are the key properties of methyl 4-[(3-bromobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate?
methyl 4-[(3-bromobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 352.19 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-bromobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 95749063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).