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

C11H15F3N4O — CID 118526639

IUPAC(4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
SMILESCN1CCCN(C(=O)n2cc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C11H15F3N4O/c1-16-3-2-4-17(6-5-16)10(19)18-8-9(7-15-18)11(12,13)14/h7-8H,2-6H2,1H3
InChIKeyXBXSLIUWOHUJOY-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.51
Rot. Bonds

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

(4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone (PubChem CID 118526639) has the molecular formula C11H15F3N4O and a molecular weight of 276.26 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
PubChem CID118526639
Molecular FormulaC11H15F3N4O
Molecular Weight276.26 g/mol
Exact Mass276.12
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
SMILESCN1CCCN(C(=O)n2cc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C11H15F3N4O/c1-16-3-2-4-17(6-5-16)10(19)18-8-9(7-15-18)11(12,13)14/h7-8H,2-6H2,1H3
InChIKeyXBXSLIUWOHUJOY-UHFFFAOYSA-N
XLogP1.51
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Shi-16
CID 118526607
Piperazin-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526410
1,4-Diazepan-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526518
1-[4-[4-(Trifluoromethyl)pyrazole-1-carbonyl]piperazin-1-yl]ethanone
CID 118526571
N-methyl-N-[2-[methyl(methylsulfonyl)amino]ethyl]-4-(trifluoromethyl)pyrazole-1-carboxamide
CID 118526617
Tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]piperazine-1-carboxylate
CID 118526630
(4-Methylsulfonyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526635
Pyrrolidin-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526681
(4-Methylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526683
N-[2-[acetyl(methyl)amino]ethyl]-N-methyl-4-(trifluoromethyl)pyrazole-1-carboxamide
CID 118526777
1-[4-[4-(Trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 118526837
(4-Methylsulfonylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526845

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone (CID 118526639) is (4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone is CN1CCCN(C(=O)n2cc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The InChIKey is XBXSLIUWOHUJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O/c1-16-3-2-4-17(6-5-16)10(19)18-8-9(7-15-18)11(12,13)14/h7-8H,2-6H2,1H3.
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
(4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone has a molecular weight of 276.26 g/mol, XLogP of 1.51, 0 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)-[4-(trifluoromethyl)pyrazol-1-yl]methanone is sourced from PubChem (CID 118526639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).