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

C18H21N3O7S — CID 19470567

IUPAC1-[3-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCCOC(=O)c1sc(NC(=O)CCn2ccc(C(=O)O)n2)c(C(=O)OCC)c1C
InChIInChI=1S/C18H21N3O7S/c1-4-27-17(25)13-10(3)14(18(26)28-5-2)29-15(13)19-12(22)7-9-21-8-6-11(20-21)16(23)24/h6,8H,4-5,7,9H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyIHVZNHQDBSGFOF-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.33
Rot. Bonds9

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

1-[3-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19470567) has the molecular formula C18H21N3O7S and a molecular weight of 423.45 g/mol. Its IUPAC name is 1-[3-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19470567
Molecular FormulaC18H21N3O7S
Molecular Weight423.45 g/mol
Exact Mass423.11
IUPAC Name1-[3-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCCOC(=O)c1sc(NC(=O)CCn2ccc(C(=O)O)n2)c(C(=O)OCC)c1C
InChIInChI=1S/C18H21N3O7S/c1-4-27-17(25)13-10(3)14(18(26)28-5-2)29-15(13)19-12(22)7-9-21-8-6-11(20-21)16(23)24/h6,8H,4-5,7,9H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyIHVZNHQDBSGFOF-UHFFFAOYSA-N
XLogP2.33
TPSA136.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[3-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470600
1-[3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470652
2-O-ethyl 4-O-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19559592
diethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559878
diethyl 3-methyl-5-(3-morpholin-4-ylpropanoylamino)thiophene-2,4-dicarboxylate
CID 1182906
2-O-ethyl 4-O-propan-2-yl 5-[3-(4-iodo-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19549870
2-O-ethyl 4-O-methyl 3-methyl-5-[(1-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19262458
2-[3-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492113
diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
CID 1050664
2-O-methyl 4-O-propyl 5-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19561991
ethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19567748
diethyl 3-methyl-5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19275848

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19470567) is 1-[3-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is CCOC(=O)c1sc(NC(=O)CCn2ccc(C(=O)O)n2)c(C(=O)OCC)c1C.
What is the InChIKey of 1-[3-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is IHVZNHQDBSGFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O7S/c1-4-27-17(25)13-10(3)14(18(26)28-5-2)29-15(13)19-12(22)7-9-21-8-6-11(20-21)16(23)24/h6,8H,4-5,7,9H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 1-[3-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
1-[3-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 423.45 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).