2-ethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile

C20H18FN3O3S — CID 19355646

IUPAC2-ethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile
SMILESCCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(OC)c(F)c2)c1C#N
InChIInChI=1S/C20H18FN3O3S/c1-4-24-17(12-22)19(14-7-10-18(27-2)16(21)11-14)20(23-24)13-5-8-15(9-6-13)28(3,25)26/h5-11H,4H2,1-3H3
InChIKeyCQRMOYVWPNMDHE-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.66
Rot. Bonds5

About 2-ethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile

2-ethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile (PubChem CID 19355646) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-ethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name2-ethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile
PubChem CID19355646
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name2-ethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile
SMILESCCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(OC)c(F)c2)c1C#N
InChIInChI=1S/C20H18FN3O3S/c1-4-24-17(12-22)19(14-7-10-18(27-2)16(21)11-14)20(23-24)13-5-8-15(9-6-13)28(3,25)26/h5-11H,4H2,1-3H3
InChIKeyCQRMOYVWPNMDHE-UHFFFAOYSA-N
XLogP3.66
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile?
The IUPAC name of 2-ethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile (CID 19355646) is 2-ethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 2-ethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile?
The canonical SMILES for 2-ethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile is CCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(OC)c(F)c2)c1C#N.
What is the InChIKey of 2-ethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile?
The InChIKey is CQRMOYVWPNMDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-4-24-17(12-22)19(14-7-10-18(27-2)16(21)11-14)20(23-24)13-5-8-15(9-6-13)28(3,25)26/h5-11H,4H2,1-3H3.
What are the key properties of 2-ethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile?
2-ethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile has a molecular weight of 399.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 19355646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).