1-[3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid

C17H21N3O5S — CID 19482999

IUPAC1-[3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)CCn2cc(C(=O)O)cn2)sc(C)c1CC
InChIInChI=1S/C17H21N3O5S/c1-4-12-10(3)26-15(14(12)17(24)25-5-2)19-13(21)6-7-20-9-11(8-18-20)16(22)23/h8-9H,4-7H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyFXRHLJVIWAKSJP-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.72
Rot. Bonds8

About 1-[3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid

1-[3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid (PubChem CID 19482999) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid
PubChem CID19482999
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name1-[3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)CCn2cc(C(=O)O)cn2)sc(C)c1CC
InChIInChI=1S/C17H21N3O5S/c1-4-12-10(3)26-15(14(12)17(24)25-5-2)19-13(21)6-7-20-9-11(8-18-20)16(22)23/h8-9H,4-7H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyFXRHLJVIWAKSJP-UHFFFAOYSA-N
XLogP2.72
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid with MolForge

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Related Compounds

1-[3-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482948
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 55542519
ethyl 2-(3-aminopropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119264652
ethyl 2-(5-bromopentanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 103601669
ethyl 2-(4-benzamidobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 55362819
2-O-ethyl 4-O-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19559592
ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 60651187
1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482893
ethyl 4-ethyl-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 8987932
ethyl 2-[[2-(4-cyclopropylpiperazin-1-yl)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 86854578
ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 7845151
ethyl 2-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119677230

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid (CID 19482999) is 1-[3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid is CCOC(=O)c1c(NC(=O)CCn2cc(C(=O)O)cn2)sc(C)c1CC.
What is the InChIKey of 1-[3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid?
The InChIKey is FXRHLJVIWAKSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-4-12-10(3)26-15(14(12)17(24)25-5-2)19-13(21)6-7-20-9-11(8-18-20)16(22)23/h8-9H,4-7H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 1-[3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid?
1-[3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid has a molecular weight of 379.44 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19482999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).