[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C19H17ClN4O4S — CID 29344671

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C19H17ClN4O4S/c1-11-15(16(20)24(23-11)9-12-5-3-2-4-6-12)19(27)28-10-14(25)22-18-13(17(21)26)7-8-29-18/h2-8H,9-10H2,1H3,(H2,21,26)(H,22,25)
InChIKeyGXLOLQWDXLJUGY-UHFFFAOYSA-N
MW432.89 g/mol
LogP2.85
Rot. Bonds7

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 29344671) has the molecular formula C19H17ClN4O4S and a molecular weight of 432.89 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID29344671
Molecular FormulaC19H17ClN4O4S
Molecular Weight432.89 g/mol
Exact Mass432.07
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C19H17ClN4O4S/c1-11-15(16(20)24(23-11)9-12-5-3-2-4-6-12)19(27)28-10-14(25)22-18-13(17(21)26)7-8-29-18/h2-8H,9-10H2,1H3,(H2,21,26)(H,22,25)
InChIKeyGXLOLQWDXLJUGY-UHFFFAOYSA-N
XLogP2.85
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2484219
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914061
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 4783599
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 16600692
[2-(4-cyanoanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8575890
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8575765
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 4857925
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8845020
methyl 2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]thiophene-3-carboxylate
CID 55811820
[2-oxo-2-(1-phenylbutylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 55365796
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 55328367
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7557374

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 29344671) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)Nc1sccc1C(N)=O.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is GXLOLQWDXLJUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4S/c1-11-15(16(20)24(23-11)9-12-5-3-2-4-6-12)19(27)28-10-14(25)22-18-13(17(21)26)7-8-29-18/h2-8H,9-10H2,1H3,(H2,21,26)(H,22,25).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 432.89 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 29344671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).