1-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-amine

C13H21F3N4O2S — CID 118171327

IUPAC1-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-amine
SMILESCCS(=O)(=O)N1CCC(Cn2nc(C(F)(F)F)c(N)c2C)CC1
InChIInChI=1S/C13H21F3N4O2S/c1-3-23(21,22)19-6-4-10(5-7-19)8-20-9(2)11(17)12(18-20)13(14,15)16/h10H,3-8,17H2,1-2H3
InChIKeyAUOCUZNWPPKJQT-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.85
Rot. Bonds4

About 1-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-amine

1-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-amine (PubChem CID 118171327) has the molecular formula C13H21F3N4O2S and a molecular weight of 354.40 g/mol. Its IUPAC name is 1-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-amine.

Molecular Properties

Compound Name1-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-amine
PubChem CID118171327
Molecular FormulaC13H21F3N4O2S
Molecular Weight354.40 g/mol
Exact Mass354.13
IUPAC Name1-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-amine
SMILESCCS(=O)(=O)N1CCC(Cn2nc(C(F)(F)F)c(N)c2C)CC1
InChIInChI=1S/C13H21F3N4O2S/c1-3-23(21,22)19-6-4-10(5-7-19)8-20-9(2)11(17)12(18-20)13(14,15)16/h10H,3-8,17H2,1-2H3
InChIKeyAUOCUZNWPPKJQT-UHFFFAOYSA-N
XLogP1.85
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 25247830
4-[(3,4-dimethylpyrazol-1-yl)methyl]-1-ethylsulfonylpiperidine
CID 130312588
(1-ethylsulfonylpiperidin-4-yl)methanamine
CID 28706827
1-ethylsulfonyl-4-(pyrazol-1-ylmethyl)piperidine
CID 90495378
4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine
CID 90495604
3-methyl-1-[(1-methylpiperidin-4-yl)methyl]pyrazole-4,5-diamine
CID 163564562
ethyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 17022443
2-(1-ethylsulfonylpiperidin-4-yl)-N-methylethanamine;hydrochloride
CID 120718277
N-(1-ethylsulfonylpiperidin-4-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 138994541
2-N-[1-[(1-butylsulfonylpiperidin-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172341
4-N-[1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 144865427
ethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 125041878

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-amine?
The IUPAC name of 1-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-amine (CID 118171327) is 1-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-amine.
What is the SMILES notation for 1-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-amine?
The canonical SMILES for 1-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-amine is CCS(=O)(=O)N1CCC(Cn2nc(C(F)(F)F)c(N)c2C)CC1.
What is the InChIKey of 1-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-amine?
The InChIKey is AUOCUZNWPPKJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O2S/c1-3-23(21,22)19-6-4-10(5-7-19)8-20-9(2)11(17)12(18-20)13(14,15)16/h10H,3-8,17H2,1-2H3.
What are the key properties of 1-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-amine?
1-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-amine has a molecular weight of 354.40 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-amine is sourced from PubChem (CID 118171327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).