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

C13H13N3O3 — CID 1223950

IUPACmethyl 3-[(1-methylpyrazole-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnn(C)c2)c1
InChIInChI=1S/C13H13N3O3/c1-16-8-10(7-14-16)12(17)15-11-5-3-4-9(6-11)13(18)19-2/h3-8H,1-2H3,(H,15,17)
InChIKeyZCVCOLTXAWVXHA-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.46
Rot. Bonds3

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

methyl 3-[(1-methylpyrazole-4-carbonyl)amino]benzoate (PubChem CID 1223950) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is methyl 3-[(1-methylpyrazole-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1-methylpyrazole-4-carbonyl)amino]benzoate
PubChem CID1223950
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Namemethyl 3-[(1-methylpyrazole-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnn(C)c2)c1
InChIInChI=1S/C13H13N3O3/c1-16-8-10(7-14-16)12(17)15-11-5-3-4-9(6-11)13(18)19-2/h3-8H,1-2H3,(H,15,17)
InChIKeyZCVCOLTXAWVXHA-UHFFFAOYSA-N
XLogP1.46
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-methylpyrazole-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(1-methylpyrazole-4-carbonyl)amino]benzoate (CID 1223950) is methyl 3-[(1-methylpyrazole-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(1-methylpyrazole-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(1-methylpyrazole-4-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)c2cnn(C)c2)c1.
What is the InChIKey of methyl 3-[(1-methylpyrazole-4-carbonyl)amino]benzoate?
The InChIKey is ZCVCOLTXAWVXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-16-8-10(7-14-16)12(17)15-11-5-3-4-9(6-11)13(18)19-2/h3-8H,1-2H3,(H,15,17).
What are the key properties of methyl 3-[(1-methylpyrazole-4-carbonyl)amino]benzoate?
methyl 3-[(1-methylpyrazole-4-carbonyl)amino]benzoate has a molecular weight of 259.27 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-methylpyrazole-4-carbonyl)amino]benzoate is sourced from PubChem (CID 1223950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).