1-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-amine

C12H12F3N3O2S — CID 118678604

IUPAC1-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-amine
SMILESCS(=O)(=O)c1ccc(Cn2cc(N)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H12F3N3O2S/c1-21(19,20)9-4-2-8(3-5-9)6-18-7-10(16)11(17-18)12(13,14)15/h2-5,7H,6,16H2,1H3
InChIKeyDMTDAYMPXAZDDI-UHFFFAOYSA-N
MW319.31 g/mol
LogP1.94
Rot. Bonds3

About 1-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-amine

1-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-amine (PubChem CID 118678604) has the molecular formula C12H12F3N3O2S and a molecular weight of 319.31 g/mol. Its IUPAC name is 1-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-amine.

Molecular Properties

Compound Name1-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-amine
PubChem CID118678604
Molecular FormulaC12H12F3N3O2S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Name1-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-amine
SMILESCS(=O)(=O)c1ccc(Cn2cc(N)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H12F3N3O2S/c1-21(19,20)9-4-2-8(3-5-9)6-18-7-10(16)11(17-18)12(13,14)15/h2-5,7H,6,16H2,1H3
InChIKeyDMTDAYMPXAZDDI-UHFFFAOYSA-N
XLogP1.94
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-amine?
The IUPAC name of 1-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-amine (CID 118678604) is 1-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-amine.
What is the SMILES notation for 1-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-amine?
The canonical SMILES for 1-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-amine is CS(=O)(=O)c1ccc(Cn2cc(N)c(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-amine?
The InChIKey is DMTDAYMPXAZDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S/c1-21(19,20)9-4-2-8(3-5-9)6-18-7-10(16)11(17-18)12(13,14)15/h2-5,7H,6,16H2,1H3.
What are the key properties of 1-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-amine?
1-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-amine has a molecular weight of 319.31 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-amine is sourced from PubChem (CID 118678604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).