(2-chloro-6-fluorophenyl)methyl 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C20H13Cl2FN2O2S — CID 3626411

IUPAC(2-chloro-6-fluorophenyl)methyl 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2cccc(Cl)c2)c2sc(C(=O)OCc3c(F)cccc3Cl)cc12
InChIInChI=1S/C20H13Cl2FN2O2S/c1-11-14-9-18(20(26)27-10-15-16(22)6-3-7-17(15)23)28-19(14)25(24-11)13-5-2-4-12(21)8-13/h2-9H,10H2,1H3
InChIKeyIXUYWGVJJAPDEO-UHFFFAOYSA-N
MW435.31 g/mol
LogP6.20
Rot. Bonds4

About (2-chloro-6-fluorophenyl)methyl 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

(2-chloro-6-fluorophenyl)methyl 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 3626411) has the molecular formula C20H13Cl2FN2O2S and a molecular weight of 435.31 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID3626411
Molecular FormulaC20H13Cl2FN2O2S
Molecular Weight435.31 g/mol
Exact Mass434.01
IUPAC Name(2-chloro-6-fluorophenyl)methyl 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2cccc(Cl)c2)c2sc(C(=O)OCc3c(F)cccc3Cl)cc12
InChIInChI=1S/C20H13Cl2FN2O2S/c1-11-14-9-18(20(26)27-10-15-16(22)6-3-7-17(15)23)28-19(14)25(24-11)13-5-2-4-12(21)8-13/h2-9H,10H2,1H3
InChIKeyIXUYWGVJJAPDEO-UHFFFAOYSA-N
XLogP6.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.31
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2525175
1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 2363675
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 30507119
2-(2-fluorophenoxy)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 5152713
(5-chlorothiophen-2-yl)methyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2577395
N-(2-acetamidoethyl)-1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27740679
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 24573312
N-[(2S)-1-aminopropan-2-yl]-1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 120508597
2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 86809381
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3953992
(4-nitrophenyl)methyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2410197
2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569372

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 3626411) is (2-chloro-6-fluorophenyl)methyl 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)OCc3c(F)cccc3Cl)cc12.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is IXUYWGVJJAPDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2FN2O2S/c1-11-14-9-18(20(26)27-10-15-16(22)6-3-7-17(15)23)28-19(14)25(24-11)13-5-2-4-12(21)8-13/h2-9H,10H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
(2-chloro-6-fluorophenyl)methyl 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 435.31 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 3626411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).