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

C16H19N3O5S — CID 19470652

IUPAC1-[3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CCn1ccc(C(=O)O)n1
InChIInChI=1S/C16H19N3O5S/c1-3-10-9-11(16(23)24-4-2)14(25-10)17-13(20)6-8-19-7-5-12(18-19)15(21)22/h5,7,9H,3-4,6,8H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyXZVLNHXBLBJSSM-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.41
Rot. Bonds8

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

1-[3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19470652) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 1-[3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19470652
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name1-[3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CCn1ccc(C(=O)O)n1
InChIInChI=1S/C16H19N3O5S/c1-3-10-9-11(16(23)24-4-2)14(25-10)17-13(20)6-8-19-7-5-12(18-19)15(21)22/h5,7,9H,3-4,6,8H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyXZVLNHXBLBJSSM-UHFFFAOYSA-N
XLogP2.41
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[3-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470567
ethyl 5-ethyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]thiophene-3-carboxylate
CID 51294975
ethyl 5-ethyl-2-[3-(ethylamino)propanoylamino]thiophene-3-carboxylate
CID 62834986
ethyl 5-ethyl-2-[[2-(methylamino)acetyl]amino]thiophene-3-carboxylate
CID 60648647
ethyl 5-ethyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]thiophene-3-carboxylate
CID 31927490
ethyl 2-(5-bromopentanoylamino)-5-ethylthiophene-3-carboxylate
CID 107907877
ethyl 5-ethyl-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]thiophene-3-carboxylate
CID 43038803
1-[3-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470600
4-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496208
ethyl 5-ethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2646789
ethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-5-ethylthiophene-3-carboxylate
CID 19221299
ethyl 5-ethyl-2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 46436028

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19470652) is 1-[3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid is CCOC(=O)c1cc(CC)sc1NC(=O)CCn1ccc(C(=O)O)n1.
What is the InChIKey of 1-[3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is XZVLNHXBLBJSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-3-10-9-11(16(23)24-4-2)14(25-10)17-13(20)6-8-19-7-5-12(18-19)15(21)22/h5,7,9H,3-4,6,8H2,1-2H3,(H,17,20)(H,21,22).
What are the key properties of 1-[3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
1-[3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 365.41 g/mol, XLogP of 2.41, 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-5-ethylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).