2-[1-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

C17H20N4O6S — CID 19487978

IUPAC2-[1-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCCCOC(=O)c1c(NC(=O)C(C)n2nccc2C(=O)O)sc(C(N)=O)c1C
InChIInChI=1S/C17H20N4O6S/c1-4-7-27-17(26)11-8(2)12(13(18)22)28-15(11)20-14(23)9(3)21-10(16(24)25)5-6-19-21/h5-6,9H,4,7H2,1-3H3,(H2,18,22)(H,20,23)(H,24,25)
InChIKeyNAYFCRKRZVKFSK-UHFFFAOYSA-N
MW408.44 g/mol
LogP1.82
Rot. Bonds8

About 2-[1-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

2-[1-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19487978) has the molecular formula C17H20N4O6S and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-[1-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
PubChem CID19487978
Molecular FormulaC17H20N4O6S
Molecular Weight408.44 g/mol
Exact Mass408.11
IUPAC Name2-[1-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCCCOC(=O)c1c(NC(=O)C(C)n2nccc2C(=O)O)sc(C(N)=O)c1C
InChIInChI=1S/C17H20N4O6S/c1-4-7-27-17(26)11-8(2)12(13(18)22)28-15(11)20-14(23)9(3)21-10(16(24)25)5-6-19-21/h5-6,9H,4,7H2,1-3H3,(H2,18,22)(H,20,23)(H,24,25)
InChIKeyNAYFCRKRZVKFSK-UHFFFAOYSA-N
XLogP1.82
TPSA153.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[1-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

2-[5-[(5-ethoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19485908
2-O-methyl 4-O-propyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535405
2-O-ethyl 4-O-propyl 5-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19506779
propyl 2-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19564622
2-[1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489691
propyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19528182
2-[3-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492113
propyl 5-carbamoyl-2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate
CID 19549463
2-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19482401
3-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490048
1-[3-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482948
propyl 2-[2-(4-bromopyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19537525

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[1-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (CID 19487978) is 2-[1-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[1-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[1-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is CCCOC(=O)c1c(NC(=O)C(C)n2nccc2C(=O)O)sc(C(N)=O)c1C.
What is the InChIKey of 2-[1-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is NAYFCRKRZVKFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O6S/c1-4-7-27-17(26)11-8(2)12(13(18)22)28-15(11)20-14(23)9(3)21-10(16(24)25)5-6-19-21/h5-6,9H,4,7H2,1-3H3,(H2,18,22)(H,20,23)(H,24,25).
What are the key properties of 2-[1-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
2-[1-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid has a molecular weight of 408.44 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19487978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).