7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2H-azepine

C10H8F3N3 — CID 143061935

IUPAC7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2H-azepine
SMILESFC(F)(F)c1cc(C2=NCC=CC=C2)n[nH]1
InChIInChI=1S/C10H8F3N3/c11-10(12,13)9-6-8(15-16-9)7-4-2-1-3-5-14-7/h1-4,6H,5H2,(H,15,16)
InChIKeyCISQXKRMRUROHO-UHFFFAOYSA-N
MW227.19 g/mol
LogP2.34
Rot. Bonds1

About 7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2H-azepine

7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2H-azepine (PubChem CID 143061935) has the molecular formula C10H8F3N3 and a molecular weight of 227.19 g/mol. Its IUPAC name is 7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2H-azepine.

Molecular Properties

Compound Name7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2H-azepine
PubChem CID143061935
Molecular FormulaC10H8F3N3
Molecular Weight227.19 g/mol
Exact Mass227.07
IUPAC Name7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2H-azepine
SMILESFC(F)(F)c1cc(C2=NCC=CC=C2)n[nH]1
InChIInChI=1S/C10H8F3N3/c11-10(12,13)9-6-8(15-16-9)7-4-2-1-3-5-14-7/h1-4,6H,5H2,(H,15,16)
InChIKeyCISQXKRMRUROHO-UHFFFAOYSA-N
XLogP2.34
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2H-azepine?
The IUPAC name of 7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2H-azepine (CID 143061935) is 7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2H-azepine.
What is the SMILES notation for 7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2H-azepine?
The canonical SMILES for 7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2H-azepine is FC(F)(F)c1cc(C2=NCC=CC=C2)n[nH]1.
What is the InChIKey of 7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2H-azepine?
The InChIKey is CISQXKRMRUROHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3/c11-10(12,13)9-6-8(15-16-9)7-4-2-1-3-5-14-7/h1-4,6H,5H2,(H,15,16).
What are the key properties of 7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2H-azepine?
7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2H-azepine has a molecular weight of 227.19 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2H-azepine is sourced from PubChem (CID 143061935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).