[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

C19H19F3N6O — CID 96528466

IUPAC[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCC[C@@H](c3ncn[nH]3)C2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N6O/c1-12-16(9-25-28(12)15-6-2-5-14(8-15)19(20,21)22)18(29)27-7-3-4-13(10-27)17-23-11-24-26-17/h2,5-6,8-9,11,13H,3-4,7,10H2,1H3,(H,23,24,26)/t13-/m1/s1
InChIKeyFJIDMWYETYFPBY-CYBMUJFWSA-N
MW404.40 g/mol
LogP3.34
Rot. Bonds3

About [5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (PubChem CID 96528466) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is [5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
PubChem CID96528466
Molecular FormulaC19H19F3N6O
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Name[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCC[C@@H](c3ncn[nH]3)C2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N6O/c1-12-16(9-25-28(12)15-6-2-5-14(8-15)19(20,21)22)18(29)27-7-3-4-13(10-27)17-23-11-24-26-17/h2,5-6,8-9,11,13H,3-4,7,10H2,1H3,(H,23,24,26)/t13-/m1/s1
InChIKeyFJIDMWYETYFPBY-CYBMUJFWSA-N
XLogP3.34
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

azocan-1-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 30766832
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 43051808
(2-hydroxyphenyl)-[4-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperazin-1-yl]methanone
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CID 30767567
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 55656252
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 112810065
[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 95789013
N-cyclohexyl-N-cyclopropyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 47024593
[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone
CID 119414315
[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576441
3-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
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[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of [5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (CID 96528466) is [5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for [5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is Cc1c(C(=O)N2CCC[C@@H](c3ncn[nH]3)C2)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of [5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is FJIDMWYETYFPBY-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19F3N6O/c1-12-16(9-25-28(12)15-6-2-5-14(8-15)19(20,21)22)18(29)27-7-3-4-13(10-27)17-23-11-24-26-17/h2,5-6,8-9,11,13H,3-4,7,10H2,1H3,(H,23,24,26)/t13-/m1/s1.
What are the key properties of [5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 404.40 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 96528466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).