(3-ethylsulfanylazepan-1-yl)-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone

C14H20F3N3OS — CID 126836009

IUPAC(3-ethylsulfanylazepan-1-yl)-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCCSC1CCCCN(C(=O)c2c(C(F)(F)F)cnn2C)C1
InChIInChI=1S/C14H20F3N3OS/c1-3-22-10-6-4-5-7-20(9-10)13(21)12-11(14(15,16)17)8-18-19(12)2/h8,10H,3-7,9H2,1-2H3
InChIKeyRHWGPPUBAINGJS-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.19
Rot. Bonds3

About (3-ethylsulfanylazepan-1-yl)-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone

(3-ethylsulfanylazepan-1-yl)-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone (PubChem CID 126836009) has the molecular formula C14H20F3N3OS and a molecular weight of 335.40 g/mol. Its IUPAC name is (3-ethylsulfanylazepan-1-yl)-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(3-ethylsulfanylazepan-1-yl)-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone
PubChem CID126836009
Molecular FormulaC14H20F3N3OS
Molecular Weight335.40 g/mol
Exact Mass335.13
IUPAC Name(3-ethylsulfanylazepan-1-yl)-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCCSC1CCCCN(C(=O)c2c(C(F)(F)F)cnn2C)C1
InChIInChI=1S/C14H20F3N3OS/c1-3-22-10-6-4-5-7-20(9-10)13(21)12-11(14(15,16)17)8-18-19(12)2/h8,10H,3-7,9H2,1-2H3
InChIKeyRHWGPPUBAINGJS-UHFFFAOYSA-N
XLogP3.19
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-ethylsulfanylazepan-1-yl)-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone 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

5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid
CID 119184955
[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone
CID 138011926
(4-amino-1-methylpyrazol-5-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 65356023
(3-aminophenyl)-(3-ethylsulfanylazepan-1-yl)methanone;hydrochloride
CID 119783621
1-[5-[(3R)-3-ethylsulfanylazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 95622903
1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one
CID 136538507
4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one
CID 166203105
N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-ethylsulfanylazepane-1-carboxamide
CID 122139965
3-amino-1-(3-ethylsulfanylazepan-1-yl)propan-1-one
CID 119323587
(3-ethylsulfanylazepan-1-yl)-(tetrazolo[1,5-a]pyridin-8-yl)methanone
CID 126828433
[1-(difluoromethyl)cyclopropyl]-(3-ethylsulfanylazepan-1-yl)methanone
CID 126817188
1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one
CID 86938379

Frequently Asked Questions

What is the IUPAC name of (3-ethylsulfanylazepan-1-yl)-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone?
The IUPAC name of (3-ethylsulfanylazepan-1-yl)-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone (CID 126836009) is (3-ethylsulfanylazepan-1-yl)-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone.
What is the SMILES notation for (3-ethylsulfanylazepan-1-yl)-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone?
The canonical SMILES for (3-ethylsulfanylazepan-1-yl)-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone is CCSC1CCCCN(C(=O)c2c(C(F)(F)F)cnn2C)C1.
What is the InChIKey of (3-ethylsulfanylazepan-1-yl)-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone?
The InChIKey is RHWGPPUBAINGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3OS/c1-3-22-10-6-4-5-7-20(9-10)13(21)12-11(14(15,16)17)8-18-19(12)2/h8,10H,3-7,9H2,1-2H3.
What are the key properties of (3-ethylsulfanylazepan-1-yl)-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone?
(3-ethylsulfanylazepan-1-yl)-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone has a molecular weight of 335.40 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylsulfanylazepan-1-yl)-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 126836009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).