(4-ethoxyphenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C21H18N2O3S — CID 53034790

IUPAC(4-ethoxyphenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCOc1ccc(OC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1
InChIInChI=1S/C21H18N2O3S/c1-3-25-16-9-11-17(12-10-16)26-21(24)19-13-18-14(2)22-23(20(18)27-19)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3
InChIKeyQCCCTBXWTGAREN-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.01
Rot. Bonds5

About (4-ethoxyphenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

(4-ethoxyphenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 53034790) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is (4-ethoxyphenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(4-ethoxyphenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID53034790
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name(4-ethoxyphenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCOc1ccc(OC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1
InChIInChI=1S/C21H18N2O3S/c1-3-25-16-9-11-17(12-10-16)26-21(24)19-13-18-14(2)22-23(20(18)27-19)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3
InChIKeyQCCCTBXWTGAREN-UHFFFAOYSA-N
XLogP5.01
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-ethoxybenzoyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 26187387
[2-(diethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553516
2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 86809381
[2-(ethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553522
quinolin-8-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 1194114
[(1R)-1-cyanoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553537
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 9372885
2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569372
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 9334375
3-methyl-N'-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 3226614
(1-methylimidazol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4797615
(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2356253

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (4-ethoxyphenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 53034790) is (4-ethoxyphenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (4-ethoxyphenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (4-ethoxyphenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is CCOc1ccc(OC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1.
What is the InChIKey of (4-ethoxyphenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is QCCCTBXWTGAREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-3-25-16-9-11-17(12-10-16)26-21(24)19-13-18-14(2)22-23(20(18)27-19)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3.
What are the key properties of (4-ethoxyphenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
(4-ethoxyphenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 53034790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).