azocan-1-yl-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methanone

C17H22F3N3OS — CID 163892823

IUPACazocan-1-yl-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methanone
SMILESCn1nc(C2CC=C(C(=O)N3CCCCCCC3)S2)cc1C(F)(F)F
InChIInChI=1S/C17H22F3N3OS/c1-22-15(17(18,19)20)11-12(21-22)13-7-8-14(25-13)16(24)23-9-5-3-2-4-6-10-23/h8,11,13H,2-7,9-10H2,1H3
InChIKeyQDAPZCOEYQZCEU-UHFFFAOYSA-N
MW373.44 g/mol
LogP4.29
Rot. Bonds2

About azocan-1-yl-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methanone

azocan-1-yl-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methanone (PubChem CID 163892823) has the molecular formula C17H22F3N3OS and a molecular weight of 373.44 g/mol. Its IUPAC name is azocan-1-yl-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methanone
PubChem CID163892823
Molecular FormulaC17H22F3N3OS
Molecular Weight373.44 g/mol
Exact Mass373.14
IUPAC Nameazocan-1-yl-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methanone
SMILESCn1nc(C2CC=C(C(=O)N3CCCCCCC3)S2)cc1C(F)(F)F
InChIInChI=1S/C17H22F3N3OS/c1-22-15(17(18,19)20)11-12(21-22)13-7-8-14(25-13)16(24)23-9-5-3-2-4-6-10-23/h8,11,13H,2-7,9-10H2,1H3
InChIKeyQDAPZCOEYQZCEU-UHFFFAOYSA-N
XLogP4.29
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze azocan-1-yl-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-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

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methanone?
The IUPAC name of azocan-1-yl-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methanone (CID 163892823) is azocan-1-yl-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methanone.
What is the SMILES notation for azocan-1-yl-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methanone?
The canonical SMILES for azocan-1-yl-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methanone is Cn1nc(C2CC=C(C(=O)N3CCCCCCC3)S2)cc1C(F)(F)F.
What is the InChIKey of azocan-1-yl-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methanone?
The InChIKey is QDAPZCOEYQZCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3OS/c1-22-15(17(18,19)20)11-12(21-22)13-7-8-14(25-13)16(24)23-9-5-3-2-4-6-10-23/h8,11,13H,2-7,9-10H2,1H3.
What are the key properties of azocan-1-yl-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methanone?
azocan-1-yl-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methanone has a molecular weight of 373.44 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methanone is sourced from PubChem (CID 163892823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).