methyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate

C13H12BrN3O3 — CID 5048348

IUPACmethyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1c(Br)cnn1C
InChIInChI=1S/C13H12BrN3O3/c1-17-11(9(14)7-15-17)12(18)16-10-6-4-3-5-8(10)13(19)20-2/h3-7H,1-2H3,(H,16,18)
InChIKeyXYYBJSKSSQHQGS-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.22
Rot. Bonds3

About methyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate

methyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate (PubChem CID 5048348) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is methyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate
PubChem CID5048348
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Namemethyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1c(Br)cnn1C
InChIInChI=1S/C13H12BrN3O3/c1-17-11(9(14)7-15-17)12(18)16-10-6-4-3-5-8(10)13(19)20-2/h3-7H,1-2H3,(H,16,18)
InChIKeyXYYBJSKSSQHQGS-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

methyl 2-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}benzoate
CID 831891
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
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 1-(2-phenylethyl)-4-(3-phenylpropanamido)-1H-pyrazole-3-carboxylate
CID 25009729
2-{[(1-Methyl-4-nitro-1h-pyrazol-5-yl)carbonyl]amino}benzoic acid
CID 558222
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 2-({[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetyl}amino)benzoate
CID 645386

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate (CID 5048348) is methyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)c1c(Br)cnn1C.
What is the InChIKey of methyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate?
The InChIKey is XYYBJSKSSQHQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-17-11(9(14)7-15-17)12(18)16-10-6-4-3-5-8(10)13(19)20-2/h3-7H,1-2H3,(H,16,18).
What are the key properties of methyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate?
methyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate 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 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 5048348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).