methyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate

C13H10N2O3S — CID 57412371

IUPACmethyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c2c1CSC2=O
InChIInChI=1S/C13H10N2O3S/c1-18-12(16)10-9-7-19-13(17)11(9)15(14-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyVHBCCNVGTAOZJV-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.05
Rot. Bonds2

About methyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate

methyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate (PubChem CID 57412371) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is methyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate
PubChem CID57412371
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Namemethyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c2c1CSC2=O
InChIInChI=1S/C13H10N2O3S/c1-18-12(16)10-9-7-19-13(17)11(9)15(14-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyVHBCCNVGTAOZJV-UHFFFAOYSA-N
XLogP2.05
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate
CID 51372770
methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate
CID 56589821
ethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66578741
methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate
CID 53263021
dimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate
CID 14031226
methyl 5-amino-7-methyl-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 2814245
dimethyl 5-(methoxymethyl)-1-phenylpyrazole-3,4-dicarboxylate
CID 15942029
ethyl 8-(2-methoxyethoxymethoxymethyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 54501406
ethyl 7-oxo-1,6-diphenyl-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 11566693
ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66581010
methyl 5-[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamoyl]-1-phenylpyrazole-3-carboxylate
CID 95327366
2-cyano-3-oxo-N-(2-phenylethyl)-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanamide
CID 21268456

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of methyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate (CID 57412371) is methyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for methyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate is COC(=O)c1nn(-c2ccccc2)c2c1CSC2=O.
What is the InChIKey of methyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate?
The InChIKey is VHBCCNVGTAOZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c1-18-12(16)10-9-7-19-13(17)11(9)15(14-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of methyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate?
methyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate has a molecular weight of 274.30 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 57412371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).