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

C17H20F3N3OS — CID 58955900

IUPACazocan-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone
SMILESCn1nc(-c2ccc(C(=O)N3CCCCCCC3)s2)cc1C(F)(F)F
InChIInChI=1S/C17H20F3N3OS/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/h7-8,11H,2-6,9-10H2,1H3
InChIKeyVXHGOEWHJHSAFF-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.57
Rot. Bonds2

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

azocan-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone (PubChem CID 58955900) has the molecular formula C17H20F3N3OS and a molecular weight of 371.43 g/mol. Its IUPAC name is azocan-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone
PubChem CID58955900
Molecular FormulaC17H20F3N3OS
Molecular Weight371.43 g/mol
Exact Mass371.13
IUPAC Nameazocan-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone
SMILESCn1nc(-c2ccc(C(=O)N3CCCCCCC3)s2)cc1C(F)(F)F
InChIInChI=1S/C17H20F3N3OS/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/h7-8,11H,2-6,9-10H2,1H3
InChIKeyVXHGOEWHJHSAFF-UHFFFAOYSA-N
XLogP4.57
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone?
The IUPAC name of azocan-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone (CID 58955900) is azocan-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone.
What is the SMILES notation for azocan-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone?
The canonical SMILES for azocan-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone is Cn1nc(-c2ccc(C(=O)N3CCCCCCC3)s2)cc1C(F)(F)F.
What is the InChIKey of azocan-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone?
The InChIKey is VXHGOEWHJHSAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3OS/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/h7-8,11H,2-6,9-10H2,1H3.
What are the key properties of azocan-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone?
azocan-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone has a molecular weight of 371.43 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone is sourced from PubChem (CID 58955900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).