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

C14H15N3O5S — CID 19498171

IUPAC3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOC(=O)c1c(NC(=O)c2nn(C)cc2C(=O)O)sc(C)c1C
InChIInChI=1S/C14H15N3O5S/c1-6-7(2)23-12(9(6)14(21)22-4)15-11(18)10-8(13(19)20)5-17(3)16-10/h5H,1-4H3,(H,15,18)(H,19,20)
InChIKeyZDWFWWHRCFCABB-UHFFFAOYSA-N
MW337.36 g/mol
LogP1.84
Rot. Bonds4

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

3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 19498171) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID19498171
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC Name3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOC(=O)c1c(NC(=O)c2nn(C)cc2C(=O)O)sc(C)c1C
InChIInChI=1S/C14H15N3O5S/c1-6-7(2)23-12(9(6)14(21)22-4)15-11(18)10-8(13(19)20)5-17(3)16-10/h5H,1-4H3,(H,15,18)(H,19,20)
InChIKeyZDWFWWHRCFCABB-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-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494180
4-[[5-(dimethylcarbamoyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498544
2-O-ethyl 4-O-methyl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19261921
propan-2-yl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 19577993
4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498591
ethyl 4,5-dimethyl-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 103859661
2-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500135
methyl 2-[[(1,3-dimethylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 5161226
methyl 4,5-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate
CID 4766608
methyl 2-[(3-aminopyridine-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 104742021
methyl 2-[(5-chlorothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1245265
3-(hydrazinecarbonyl)-1-methylpyrazole-4-carboxylic acid
CID 25252406

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 19498171) is 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is COC(=O)c1c(NC(=O)c2nn(C)cc2C(=O)O)sc(C)c1C.
What is the InChIKey of 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is ZDWFWWHRCFCABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S/c1-6-7(2)23-12(9(6)14(21)22-4)15-11(18)10-8(13(19)20)5-17(3)16-10/h5H,1-4H3,(H,15,18)(H,19,20).
What are the key properties of 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
3-[(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 3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 19498171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).