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

C14H15N3O5S — CID 19494180

IUPAC5-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOC(=O)c1c(NC(=O)c2c(C(=O)O)cnn2C)sc(C)c1C
InChIInChI=1S/C14H15N3O5S/c1-6-7(2)23-12(9(6)14(21)22-4)16-11(18)10-8(13(19)20)5-15-17(10)3/h5H,1-4H3,(H,16,18)(H,19,20)
InChIKeyUCDOCWYXPQOWSE-UHFFFAOYSA-N
MW337.36 g/mol
LogP1.84
Rot. Bonds4

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

5-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 19494180) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is 5-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID19494180
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC Name5-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOC(=O)c1c(NC(=O)c2c(C(=O)O)cnn2C)sc(C)c1C
InChIInChI=1S/C14H15N3O5S/c1-6-7(2)23-12(9(6)14(21)22-4)16-11(18)10-8(13(19)20)5-15-17(10)3/h5H,1-4H3,(H,16,18)(H,19,20)
InChIKeyUCDOCWYXPQOWSE-UHFFFAOYSA-N
XLogP1.84
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494178
3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498171
5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494256
2-O-ethyl 4-O-methyl 5-[(4-iodo-1-methylpyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476073
methyl 4,5-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate
CID 4766608
dimethyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19478345
4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496137
5-[(1,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494189
5-[(3,5-dimethoxyphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 29095721
methyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 16649201
methyl 2-[(2,4-dimethylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 7287254
methyl 4,5-dimethyl-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 43981345

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 19494180) is 5-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is COC(=O)c1c(NC(=O)c2c(C(=O)O)cnn2C)sc(C)c1C.
What is the InChIKey of 5-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is UCDOCWYXPQOWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S/c1-6-7(2)23-12(9(6)14(21)22-4)16-11(18)10-8(13(19)20)5-15-17(10)3/h5H,1-4H3,(H,16,18)(H,19,20).
What are the key properties of 5-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
5-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 337.36 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 19494180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).