(4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone

C18H21F3N4O — CID 78828139

IUPAC(4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCc1ccc(-n2ncc(C(=O)N3CCCN(C)CC3)c2C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N4O/c1-13-4-6-14(7-5-13)25-16(18(19,20)21)15(12-22-25)17(26)24-9-3-8-23(2)10-11-24/h4-7,12H,3,8-11H2,1-2H3
InChIKeyYWGOFPJYOWTICI-UHFFFAOYSA-N
MW366.39 g/mol
LogP2.98
Rot. Bonds2

About (4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone

(4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 78828139) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
PubChem CID78828139
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCc1ccc(-n2ncc(C(=O)N3CCCN(C)CC3)c2C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N4O/c1-13-4-6-14(7-5-13)25-16(18(19,20)21)15(12-22-25)17(26)24-9-3-8-23(2)10-11-24/h4-7,12H,3,8-11H2,1-2H3
InChIKeyYWGOFPJYOWTICI-UHFFFAOYSA-N
XLogP2.98
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 30767867
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78828140
(3-aminopiperidin-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119380884
[3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119492597
1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
CID 49062515
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 30766526
2-[4-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134041684
[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 20915103
[4-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55879028
azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55604786
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 21105026
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55465999

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone (CID 78828139) is (4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone is Cc1ccc(-n2ncc(C(=O)N3CCCN(C)CC3)c2C(F)(F)F)cc1.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The InChIKey is YWGOFPJYOWTICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O/c1-13-4-6-14(7-5-13)25-16(18(19,20)21)15(12-22-25)17(26)24-9-3-8-23(2)10-11-24/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
(4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 366.39 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 78828139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).