2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile

C20H15F4N3O3S — CID 19355230

IUPAC2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile
SMILESCOc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(CC#N)c2C(F)(F)F)cc1F
InChIInChI=1S/C20H15F4N3O3S/c1-30-16-8-5-13(11-15(16)21)17-18(12-3-6-14(7-4-12)31(2,28)29)26-27(10-9-25)19(17)20(22,23)24/h3-8,11H,10H2,1-2H3
InChIKeyHXAIIWFBRXHRLA-UHFFFAOYSA-N
MW453.42 g/mol
LogP4.31
Rot. Bonds5

About 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile

2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile (PubChem CID 19355230) has the molecular formula C20H15F4N3O3S and a molecular weight of 453.42 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile
PubChem CID19355230
Molecular FormulaC20H15F4N3O3S
Molecular Weight453.42 g/mol
Exact Mass453.08
IUPAC Name2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile
SMILESCOc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(CC#N)c2C(F)(F)F)cc1F
InChIInChI=1S/C20H15F4N3O3S/c1-30-16-8-5-13(11-15(16)21)17-18(12-3-6-14(7-4-12)31(2,28)29)26-27(10-9-25)19(17)20(22,23)24/h3-8,11H,10H2,1-2H3
InChIKeyHXAIIWFBRXHRLA-UHFFFAOYSA-N
XLogP4.31
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile (CID 19355230) is 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile is COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(CC#N)c2C(F)(F)F)cc1F.
What is the InChIKey of 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile?
The InChIKey is HXAIIWFBRXHRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O3S/c1-30-16-8-5-13(11-15(16)21)17-18(12-3-6-14(7-4-12)31(2,28)29)26-27(10-9-25)19(17)20(22,23)24/h3-8,11H,10H2,1-2H3.
What are the key properties of 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile?
2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile has a molecular weight of 453.42 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 19355230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).