methyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate

C13H13N3O3S — CID 3538603

IUPACmethyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1c(SC)n[nH]c1NC(=O)c1ccccc1
InChIInChI=1S/C13H13N3O3S/c1-19-13(18)9-10(15-16-12(9)20-2)14-11(17)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,14,15,16,17)
InChIKeyCILRXEFKQKLPJK-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.17
Rot. Bonds4

About methyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate

methyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate (PubChem CID 3538603) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is methyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate
PubChem CID3538603
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Namemethyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1c(SC)n[nH]c1NC(=O)c1ccccc1
InChIInChI=1S/C13H13N3O3S/c1-19-13(18)9-10(15-16-12(9)20-2)14-11(17)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,14,15,16,17)
InChIKeyCILRXEFKQKLPJK-UHFFFAOYSA-N
XLogP2.17
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-methyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate
CID 151631715
N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]benzamide
CID 140931669
3-benzamido-N-propan-2-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67398673
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
dimethyl 1-amino-3-benzamido-5-methylpyrrole-2,4-dicarboxylate
CID 11267539
N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126
methyl 3-(benzamidocarbamoyl)benzoate
CID 17175438
N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 47404990
ethane;methyl 6-benzamidopyridine-3-carboxylate
CID 91195390
N-(5-fluoro-1H-1,2,4-triazol-3-yl)benzamide
CID 174732439
N-(4,6-dimethoxypyrimidin-2-yl)benzamide
CID 4270193

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate?
The IUPAC name of methyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate (CID 3538603) is methyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate is COC(=O)c1c(SC)n[nH]c1NC(=O)c1ccccc1.
What is the InChIKey of methyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate?
The InChIKey is CILRXEFKQKLPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-19-13(18)9-10(15-16-12(9)20-2)14-11(17)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,14,15,16,17).
What are the key properties of methyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate?
methyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 3538603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).