methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate

C13H12BrN3O3 — CID 19341651

IUPACmethyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H12BrN3O3/c1-17-7-10(11(16-17)13(19)20-2)15-12(18)8-4-3-5-9(14)6-8/h3-7H,1-2H3,(H,15,18)
InChIKeyARDDWVJFGLOSSH-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.22
Rot. Bonds3

About methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate

methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate (PubChem CID 19341651) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate
PubChem CID19341651
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Namemethyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H12BrN3O3/c1-17-7-10(11(16-17)13(19)20-2)15-12(18)8-4-3-5-9(14)6-8/h3-7H,1-2H3,(H,15,18)
InChIKeyARDDWVJFGLOSSH-UHFFFAOYSA-N
XLogP2.22
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

isopropyl 4-{[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}benzoate
CID 1226242
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 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate
CID 25009545
Methyl 1-(2-phenylethyl)-4-(3-phenylpropanamido)-1H-pyrazole-3-carboxylate
CID 25009729
methyl 3-{[(1-methyl-1H-pyrazol-4-yl)carbonyl]amino}benzoate
CID 1223950
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
methyl 4-{[(4-bromo-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 710263
dimethyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}terephthalate
CID 3243666
butyl 4-{[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]amino}benzoate
CID 3641535
Methyl 2-[(4-bromo-2-methylpyrazole-3-carbonyl)amino]benzoate
CID 5048348

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate (CID 19341651) is methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate is COC(=O)c1nn(C)cc1NC(=O)c1cccc(Br)c1.
What is the InChIKey of methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate?
The InChIKey is ARDDWVJFGLOSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-17-7-10(11(16-17)13(19)20-2)15-12(18)8-4-3-5-9(14)6-8/h3-7H,1-2H3,(H,15,18).
What are the key properties of methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate?
methyl 4-[(3-bromobenzoyl)amino]-1-methylpyrazole-3-carboxylate has a molecular weight of 338.16 g/mol, XLogP of 2.22, 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-methylpyrazole-3-carboxylate is sourced from PubChem (CID 19341651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).