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

C22H19FN2O3S — CID 7604792

IUPAC(2-methoxy-5-methylphenyl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCOc1ccc(C)cc1COC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C22H19FN2O3S/c1-13-4-9-19(27-3)15(10-13)12-28-22(26)20-11-18-14(2)24-25(21(18)29-20)17-7-5-16(23)6-8-17/h4-11H,12H2,1-3H3
InChIKeyRIWZCGAPYBVYEO-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.21
Rot. Bonds5

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

(2-methoxy-5-methylphenyl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 7604792) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is (2-methoxy-5-methylphenyl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(2-methoxy-5-methylphenyl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID7604792
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Name(2-methoxy-5-methylphenyl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCOc1ccc(C)cc1COC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C22H19FN2O3S/c1-13-4-9-19(27-3)15(10-13)12-28-22(26)20-11-18-14(2)24-25(21(18)29-20)17-7-5-16(23)6-8-17/h4-11H,12H2,1-3H3
InChIKeyRIWZCGAPYBVYEO-UHFFFAOYSA-N
XLogP5.21
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylpropyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 39903158
1-(4-fluorophenyl)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 46636549
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16568972
(3-oxobenzo[f]chromen-1-yl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3648430
[2-(4-methoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 4802609
[2-(2-methoxyethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2524764
[2-(3-methoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 4802611
[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-butoxy-2-oxoethyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569064
N-[(2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 18272883
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2092336

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-methylphenyl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (2-methoxy-5-methylphenyl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 7604792) is (2-methoxy-5-methylphenyl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (2-methoxy-5-methylphenyl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (2-methoxy-5-methylphenyl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is COc1ccc(C)cc1COC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1.
What is the InChIKey of (2-methoxy-5-methylphenyl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is RIWZCGAPYBVYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-13-4-9-19(27-3)15(10-13)12-28-22(26)20-11-18-14(2)24-25(21(18)29-20)17-7-5-16(23)6-8-17/h4-11H,12H2,1-3H3.
What are the key properties of (2-methoxy-5-methylphenyl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
(2-methoxy-5-methylphenyl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-methylphenyl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 7604792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).