N,N-dimethyl-2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanamine

C20H21F3N4O2S — CID 19355286

IUPACN,N-dimethyl-2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanamine
SMILESCN(C)CCn1nc(-c2ccncc2)c(-c2ccc(S(C)(=O)=O)cc2)c1C(F)(F)F
InChIInChI=1S/C20H21F3N4O2S/c1-26(2)12-13-27-19(20(21,22)23)17(18(25-27)15-8-10-24-11-9-15)14-4-6-16(7-5-14)30(3,28)29/h4-11H,12-13H2,1-3H3
InChIKeyQWFAFIMJRSYMNE-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.60
Rot. Bonds6

About N,N-dimethyl-2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanamine

N,N-dimethyl-2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanamine (PubChem CID 19355286) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanamine
PubChem CID19355286
Molecular FormulaC20H21F3N4O2S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC NameN,N-dimethyl-2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanamine
SMILESCN(C)CCn1nc(-c2ccncc2)c(-c2ccc(S(C)(=O)=O)cc2)c1C(F)(F)F
InChIInChI=1S/C20H21F3N4O2S/c1-26(2)12-13-27-19(20(21,22)23)17(18(25-27)15-8-10-24-11-9-15)14-4-6-16(7-5-14)30(3,28)29/h4-11H,12-13H2,1-3H3
InChIKeyQWFAFIMJRSYMNE-UHFFFAOYSA-N
XLogP3.60
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanamine (CID 19355286) is N,N-dimethyl-2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanamine is CN(C)CCn1nc(-c2ccncc2)c(-c2ccc(S(C)(=O)=O)cc2)c1C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanamine?
The InChIKey is QWFAFIMJRSYMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2S/c1-26(2)12-13-27-19(20(21,22)23)17(18(25-27)15-8-10-24-11-9-15)14-4-6-16(7-5-14)30(3,28)29/h4-11H,12-13H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanamine?
N,N-dimethyl-2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanamine has a molecular weight of 438.48 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanamine is sourced from PubChem (CID 19355286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).