4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid

C13H13N3O5S — CID 19498591

IUPAC4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCOC(=O)c1cc(C)sc1NC(=O)c1cn(C)nc1C(=O)O
InChIInChI=1S/C13H13N3O5S/c1-6-4-7(13(20)21-3)11(22-6)14-10(17)8-5-16(2)15-9(8)12(18)19/h4-5H,1-3H3,(H,14,17)(H,18,19)
InChIKeyFRPWPCQCWDDTLO-UHFFFAOYSA-N
MW323.33 g/mol
LogP1.53
Rot. Bonds4

About 4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid

4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 19498591) has the molecular formula C13H13N3O5S and a molecular weight of 323.33 g/mol. Its IUPAC name is 4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID19498591
Molecular FormulaC13H13N3O5S
Molecular Weight323.33 g/mol
Exact Mass323.06
IUPAC Name4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCOC(=O)c1cc(C)sc1NC(=O)c1cn(C)nc1C(=O)O
InChIInChI=1S/C13H13N3O5S/c1-6-4-7(13(20)21-3)11(22-6)14-10(17)8-5-16(2)15-9(8)12(18)19/h4-5H,1-3H3,(H,14,17)(H,18,19)
InChIKeyFRPWPCQCWDDTLO-UHFFFAOYSA-N
XLogP1.53
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-(dimethylcarbamoyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498544
methyl 2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 19279648
methyl 2-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-5-methylthiophene-3-carboxylate
CID 19511808
methyl 2-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 19476964
3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498171
2-[3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504152
4-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498518
methyl 2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 19477585
methyl 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 17024350
methyl 5-methyl-2-(1,3-thiazole-4-carbonylamino)thiophene-3-carboxylate
CID 84560174
methyl 5-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17307824
methyl 2-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-5-methylthiophene-3-carboxylate
CID 19442251

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid (CID 19498591) is 4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid is COC(=O)c1cc(C)sc1NC(=O)c1cn(C)nc1C(=O)O.
What is the InChIKey of 4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is FRPWPCQCWDDTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5S/c1-6-4-7(13(20)21-3)11(22-6)14-10(17)8-5-16(2)15-9(8)12(18)19/h4-5H,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid?
4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 323.33 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 19498591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).