azepan-1-yl-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone

C11H14F3N3O — CID 47800832

IUPACazepan-1-yl-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1C(F)(F)F)N1CCCCCC1
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)9-8(7-15-16-9)10(18)17-5-3-1-2-4-6-17/h7H,1-6H2,(H,15,16)
InChIKeyMDRKTDBQRSEBNI-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.44
Rot. Bonds1

About azepan-1-yl-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone

azepan-1-yl-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone (PubChem CID 47800832) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is azepan-1-yl-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone
PubChem CID47800832
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Nameazepan-1-yl-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1C(F)(F)F)N1CCCCCC1
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)9-8(7-15-16-9)10(18)17-5-3-1-2-4-6-17/h7H,1-6H2,(H,15,16)
InChIKeyMDRKTDBQRSEBNI-UHFFFAOYSA-N
XLogP2.44
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone?
The IUPAC name of azepan-1-yl-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone (CID 47800832) is azepan-1-yl-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone is O=C(c1cn[nH]c1C(F)(F)F)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone?
The InChIKey is MDRKTDBQRSEBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c12-11(13,14)9-8(7-15-16-9)10(18)17-5-3-1-2-4-6-17/h7H,1-6H2,(H,15,16).
What are the key properties of azepan-1-yl-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone?
azepan-1-yl-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone has a molecular weight of 261.25 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 47800832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).