5-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]thiophene-2-carboxylic acid

C12H13N3O3S — CID 106106166

IUPAC5-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]thiophene-2-carboxylic acid
SMILESCn1ccc(CCNC(=O)c2ccc(C(=O)O)s2)n1
InChIInChI=1S/C12H13N3O3S/c1-15-7-5-8(14-15)4-6-13-11(16)9-2-3-10(19-9)12(17)18/h2-3,5,7H,4,6H2,1H3,(H,13,16)(H,17,18)
InChIKeyXPWJCZQBBIDIJN-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.15
Rot. Bonds5

About 5-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]thiophene-2-carboxylic acid

5-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]thiophene-2-carboxylic acid (PubChem CID 106106166) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 5-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]thiophene-2-carboxylic acid
PubChem CID106106166
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name5-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]thiophene-2-carboxylic acid
SMILESCn1ccc(CCNC(=O)c2ccc(C(=O)O)s2)n1
InChIInChI=1S/C12H13N3O3S/c1-15-7-5-8(14-15)4-6-13-11(16)9-2-3-10(19-9)12(17)18/h2-3,5,7H,4,6H2,1H3,(H,13,16)(H,17,18)
InChIKeyXPWJCZQBBIDIJN-UHFFFAOYSA-N
XLogP1.15
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 106106169
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 106104145
N-[2-(1-methylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridine-2-carboxamide
CID 106106203
N-[2-(1-methylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 113434600
5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-1H-1,2,4-triazole-3-carboxamide
CID 106106200
5-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]thiophene-2-carboxamide
CID 106106229
4-cyano-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide
CID 104627123
5-amino-N-[2-(1-methylpyrazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide
CID 106106156
2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide
CID 106104407
5-[2-(1-methylpyrazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 104630849
2-[4-(aminomethyl)phenyl]-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide
CID 106103870
3-amino-N-[2-(1-methylpyrazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 106106547

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]thiophene-2-carboxylic acid (CID 106106166) is 5-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]thiophene-2-carboxylic acid is Cn1ccc(CCNC(=O)c2ccc(C(=O)O)s2)n1.
What is the InChIKey of 5-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]thiophene-2-carboxylic acid?
The InChIKey is XPWJCZQBBIDIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-15-7-5-8(14-15)4-6-13-11(16)9-2-3-10(19-9)12(17)18/h2-3,5,7H,4,6H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 5-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]thiophene-2-carboxylic acid?
5-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]thiophene-2-carboxylic acid has a molecular weight of 279.32 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 106106166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).