N-methyl-1-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanamine

C19H18F3N3O2S — CID 118714697

IUPACN-methyl-1-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanamine
SMILESCNCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H18F3N3O2S/c1-23-12-13-3-5-14(6-4-13)17-11-18(19(20,21)22)24-25(17)15-7-9-16(10-8-15)28(2,26)27/h3-11,23H,12H2,1-2H3
InChIKeyFVKHQKBDSRMLSV-UHFFFAOYSA-N
MW409.43 g/mol
LogP3.68
Rot. Bonds5

About N-methyl-1-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanamine

N-methyl-1-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanamine (PubChem CID 118714697) has the molecular formula C19H18F3N3O2S and a molecular weight of 409.43 g/mol. Its IUPAC name is N-methyl-1-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanamine
PubChem CID118714697
Molecular FormulaC19H18F3N3O2S
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC NameN-methyl-1-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanamine
SMILESCNCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H18F3N3O2S/c1-23-12-13-3-5-14(6-4-13)17-11-18(19(20,21)22)24-25(17)15-7-9-16(10-8-15)28(2,26)27/h3-11,23H,12H2,1-2H3
InChIKeyFVKHQKBDSRMLSV-UHFFFAOYSA-N
XLogP3.68
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanamine?
The IUPAC name of N-methyl-1-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanamine (CID 118714697) is N-methyl-1-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanamine?
The canonical SMILES for N-methyl-1-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanamine is CNCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-methyl-1-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanamine?
The InChIKey is FVKHQKBDSRMLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S/c1-23-12-13-3-5-14(6-4-13)17-11-18(19(20,21)22)24-25(17)15-7-9-16(10-8-15)28(2,26)27/h3-11,23H,12H2,1-2H3.
What are the key properties of N-methyl-1-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanamine?
N-methyl-1-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanamine has a molecular weight of 409.43 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanamine is sourced from PubChem (CID 118714697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).