(2-butoxy-2-oxoethyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C19H19FN2O4S — CID 16569064

IUPAC(2-butoxy-2-oxoethyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCCCOC(=O)COC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C19H19FN2O4S/c1-3-4-9-25-17(23)11-26-19(24)16-10-15-12(2)21-22(18(15)27-16)14-7-5-13(20)6-8-14/h5-8,10H,3-4,9,11H2,1-2H3
InChIKeyGWVNSWHZBDNNSS-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.03
Rot. Bonds7

About (2-butoxy-2-oxoethyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

(2-butoxy-2-oxoethyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 16569064) has the molecular formula C19H19FN2O4S and a molecular weight of 390.44 g/mol. Its IUPAC name is (2-butoxy-2-oxoethyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(2-butoxy-2-oxoethyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID16569064
Molecular FormulaC19H19FN2O4S
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Name(2-butoxy-2-oxoethyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCCCOC(=O)COC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C19H19FN2O4S/c1-3-4-9-25-17(23)11-26-19(24)16-10-15-12(2)21-22(18(15)27-16)14-7-5-13(20)6-8-14/h5-8,10H,3-4,9,11H2,1-2H3
InChIKeyGWVNSWHZBDNNSS-UHFFFAOYSA-N
XLogP4.03
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16568972
2-methylpropyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 39903158
[2-(2-methoxyethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2524764
[2-(2-ethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16530093
[2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 5226523
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16530098
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2092336
[2-(4-methoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 4802609
[2-(cycloheptylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3660465
[2-(3-methoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 4802611
methyl 2-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]acetate
CID 27682291
(2-methoxy-5-methylphenyl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 7604792

Frequently Asked Questions

What is the IUPAC name of (2-butoxy-2-oxoethyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (2-butoxy-2-oxoethyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 16569064) is (2-butoxy-2-oxoethyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (2-butoxy-2-oxoethyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (2-butoxy-2-oxoethyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is CCCCOC(=O)COC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1.
What is the InChIKey of (2-butoxy-2-oxoethyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is GWVNSWHZBDNNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4S/c1-3-4-9-25-17(23)11-26-19(24)16-10-15-12(2)21-22(18(15)27-16)14-7-5-13(20)6-8-14/h5-8,10H,3-4,9,11H2,1-2H3.
What are the key properties of (2-butoxy-2-oxoethyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
(2-butoxy-2-oxoethyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxy-2-oxoethyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 16569064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).