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

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Related Compounds

[(3R)-3-(methylamino)piperidin-1-yl]-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methanone
CID 67987667
2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-fluoro-N-(2-fluorocyclohexa-1,3-dien-1-yl)-2-methyl-3H-thiophene-5-carboxamide
CID 123575238
1-[2-[5-(1,1-Difluoroethyl)-1-methylpyrazol-3-yl]-2,3-dihydrothiophen-5-yl]octan-1-one
CID 162553957
[2-[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]-morpholin-4-ylmethanone
CID 162559922
(Z)-N-(2-cyanoethyl)-N-methyl-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]pent-2-en-4-ynamide
CID 162559931
N-cyclohexyl-5-[5-(1,1-difluoroethyl)-1-prop-2-enylpyrazol-3-yl]-N-propyl-2,3-dihydrothiophene-2-carboxamide
CID 162583520
N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]prop-2-enamide
CID 166419837

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).