[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(2-methylsulfonylethyl)phenyl]methanone

C19H18FN3O3S — CID 11552798

IUPAC[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(2-methylsulfonylethyl)phenyl]methanone
SMILESCS(=O)(=O)CCc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIInChI=1S/C19H18FN3O3S/c1-27(25,26)10-9-13-3-2-4-14(11-13)18(24)17-12-22-23(19(17)21)16-7-5-15(20)6-8-16/h2-8,11-12H,9-10,21H2,1H3
InChIKeyFAOCNBXKNCERRY-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.41
Rot. Bonds6

About [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(2-methylsulfonylethyl)phenyl]methanone

[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(2-methylsulfonylethyl)phenyl]methanone (PubChem CID 11552798) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(2-methylsulfonylethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(2-methylsulfonylethyl)phenyl]methanone
PubChem CID11552798
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(2-methylsulfonylethyl)phenyl]methanone
SMILESCS(=O)(=O)CCc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIInChI=1S/C19H18FN3O3S/c1-27(25,26)10-9-13-3-2-4-14(11-13)18(24)17-12-22-23(19(17)21)16-7-5-15(20)6-8-16/h2-8,11-12H,9-10,21H2,1H3
InChIKeyFAOCNBXKNCERRY-UHFFFAOYSA-N
XLogP2.41
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(2-methylsulfonylethyl)phenyl]methanone?
The IUPAC name of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(2-methylsulfonylethyl)phenyl]methanone (CID 11552798) is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(2-methylsulfonylethyl)phenyl]methanone.
What is the SMILES notation for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(2-methylsulfonylethyl)phenyl]methanone?
The canonical SMILES for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(2-methylsulfonylethyl)phenyl]methanone is CS(=O)(=O)CCc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1.
What is the InChIKey of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(2-methylsulfonylethyl)phenyl]methanone?
The InChIKey is FAOCNBXKNCERRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-27(25,26)10-9-13-3-2-4-14(11-13)18(24)17-12-22-23(19(17)21)16-7-5-15(20)6-8-16/h2-8,11-12H,9-10,21H2,1H3.
What are the key properties of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(2-methylsulfonylethyl)phenyl]methanone?
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(2-methylsulfonylethyl)phenyl]methanone has a molecular weight of 387.44 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(2-methylsulfonylethyl)phenyl]methanone is sourced from PubChem (CID 11552798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).