[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] thiophene-2-carboxylate

C19H19N3O4S — CID 4606346

IUPAC[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESCc1c(NC(=O)C(C)OC(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H19N3O4S/c1-12-16(18(24)22(21(12)3)14-8-5-4-6-9-14)20-17(23)13(2)26-19(25)15-10-7-11-27-15/h4-11,13H,1-3H3,(H,20,23)
InChIKeyLDYXQIIUFMIVLT-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.73
Rot. Bonds5

About [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] thiophene-2-carboxylate

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] thiophene-2-carboxylate (PubChem CID 4606346) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] thiophene-2-carboxylate
PubChem CID4606346
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESCc1c(NC(=O)C(C)OC(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H19N3O4S/c1-12-16(18(24)22(21(12)3)14-8-5-4-6-9-14)20-17(23)13(2)26-19(25)15-10-7-11-27-15/h4-11,13H,1-3H3,(H,20,23)
InChIKeyLDYXQIIUFMIVLT-UHFFFAOYSA-N
XLogP2.73
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] thiophene-2-carboxylate with MolForge

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Related Compounds

2-[[4-(Acetylamino)phenyl]amino]-2-oxoethyl 5-methyl-2-thiophenecarboxylate
CID 2378830
[2-[4-[Ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] thiophene-2-carboxylate
CID 2413185
[2-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2432753
[1-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 3254086
CID 11834431
CID 11834431
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 16320944
[2-[[2-(2-Chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 2082531
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] thiophene-2-carboxylate
CID 2645812
[2-(3,4-Difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 3687826
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 8631619
(N-phenylcarbamoyl)methyl thiophene-2-carboxylate
CID 1078163
[2-[4-[Ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2363572

Frequently Asked Questions

What is the IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] thiophene-2-carboxylate (CID 4606346) is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] thiophene-2-carboxylate is Cc1c(NC(=O)C(C)OC(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] thiophene-2-carboxylate?
The InChIKey is LDYXQIIUFMIVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-12-16(18(24)22(21(12)3)14-8-5-4-6-9-14)20-17(23)13(2)26-19(25)15-10-7-11-27-15/h4-11,13H,1-3H3,(H,20,23).
What are the key properties of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] thiophene-2-carboxylate?
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] thiophene-2-carboxylate has a molecular weight of 385.45 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 4606346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).