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

C17H17FN2O2S — CID 39903158

IUPAC2-methylpropyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(C)C)cc12
InChIInChI=1S/C17H17FN2O2S/c1-10(2)9-22-17(21)15-8-14-11(3)19-20(16(14)23-15)13-6-4-12(18)5-7-13/h4-8,10H,9H2,1-3H3
InChIKeyWPFQMUALAZJWFS-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.35
Rot. Bonds4

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

2-methylpropyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 39903158) has the molecular formula C17H17FN2O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-methylpropyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID39903158
Molecular FormulaC17H17FN2O2S
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Name2-methylpropyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(C)C)cc12
InChIInChI=1S/C17H17FN2O2S/c1-10(2)9-22-17(21)15-8-14-11(3)19-20(16(14)23-15)13-6-4-12(18)5-7-13/h4-8,10H,9H2,1-3H3
InChIKeyWPFQMUALAZJWFS-UHFFFAOYSA-N
XLogP4.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-butoxy-2-oxoethyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569064
[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-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2534826
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2092336
[2-(2-methoxyethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2524764
(2-methoxy-5-methylphenyl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 7604792
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 7415768
N-(3-aminobutyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119494763
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 7415783
[2-(4-methoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 4802609

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of 2-methylpropyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 39903158) is 2-methylpropyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for 2-methylpropyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(C)C)cc12.
What is the InChIKey of 2-methylpropyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is WPFQMUALAZJWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2S/c1-10(2)9-22-17(21)15-8-14-11(3)19-20(16(14)23-15)13-6-4-12(18)5-7-13/h4-8,10H,9H2,1-3H3.
What are the key properties of 2-methylpropyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
2-methylpropyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 39903158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).