[3-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride

C18H22ClF3N4O — CID 119493676

IUPAC[3-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
SMILESCNC1CCCN(C(=O)c2cnn(-c3ccccc3C)c2C(F)(F)F)C1.Cl
InChIInChI=1S/C18H21F3N4O.ClH/c1-12-6-3-4-8-15(12)25-16(18(19,20)21)14(10-23-25)17(26)24-9-5-7-13(11-24)22-2;/h3-4,6,8,10,13,22H,5,7,9,11H2,1-2H3;1H
InChIKeyOCYFTPMKBYVYOE-UHFFFAOYSA-N
MW402.85 g/mol
LogP3.45
Rot. Bonds3

About [3-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride

[3-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride (PubChem CID 119493676) has the molecular formula C18H22ClF3N4O and a molecular weight of 402.85 g/mol. Its IUPAC name is [3-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
PubChem CID119493676
Molecular FormulaC18H22ClF3N4O
Molecular Weight402.85 g/mol
Exact Mass402.14
IUPAC Name[3-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
SMILESCNC1CCCN(C(=O)c2cnn(-c3ccccc3C)c2C(F)(F)F)C1.Cl
InChIInChI=1S/C18H21F3N4O.ClH/c1-12-6-3-4-8-15(12)25-16(18(19,20)21)14(10-23-25)17(26)24-9-5-7-13(11-24)22-2;/h3-4,6,8,10,13,22H,5,7,9,11H2,1-2H3;1H
InChIKeyOCYFTPMKBYVYOE-UHFFFAOYSA-N
XLogP3.45
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
CID 119563921
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
CID 119596695
(3-ethylpiperidin-1-yl)-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55654686
azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55604786
[3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119492597
(4-aminopiperidin-1-yl)-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119376801
(2-hydroxyphenyl)-[4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 55850609
4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119239330
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 51113786
1-(2-methylphenyl)-N-piperidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
CID 119390307
3-fluoro-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119258758
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone
CID 124689060

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride?
The IUPAC name of [3-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride (CID 119493676) is [3-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [3-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride is CNC1CCCN(C(=O)c2cnn(-c3ccccc3C)c2C(F)(F)F)C1.Cl.
What is the InChIKey of [3-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride?
The InChIKey is OCYFTPMKBYVYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O.ClH/c1-12-6-3-4-8-15(12)25-16(18(19,20)21)14(10-23-25)17(26)24-9-5-7-13(11-24)22-2;/h3-4,6,8,10,13,22H,5,7,9,11H2,1-2H3;1H.
What are the key properties of [3-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride?
[3-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride has a molecular weight of 402.85 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119493676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).