1-[4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepan-1-yl]ethanone

C12H15F3N4O2 — CID 118526837

IUPAC1-[4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)n2cc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C12H15F3N4O2/c1-9(20)17-3-2-4-18(6-5-17)11(21)19-8-10(7-16-19)12(13,14)15/h7-8H,2-6H2,1H3
InChIKeyQSLCFDKXKCZUOY-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.42
Rot. Bonds

About 1-[4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepan-1-yl]ethanone

1-[4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 118526837) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 1-[4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID118526837
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name1-[4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)n2cc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C12H15F3N4O2/c1-9(20)17-3-2-4-18(6-5-17)11(21)19-8-10(7-16-19)12(13,14)15/h7-8H,2-6H2,1H3
InChIKeyQSLCFDKXKCZUOY-UHFFFAOYSA-N
XLogP1.42
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Shi-16
CID 118526607
2-Methyl-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 110197894
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
(4-Methyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526639
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepan-1-yl]ethanone (CID 118526837) is 1-[4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)n2cc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-[4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is QSLCFDKXKCZUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-9(20)17-3-2-4-18(6-5-17)11(21)19-8-10(7-16-19)12(13,14)15/h7-8H,2-6H2,1H3.
What are the key properties of 1-[4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 304.27 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 118526837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).