1,4-diazepan-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone

C10H13F3N4O — CID 118526518

IUPAC1,4-diazepan-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone
SMILESO=C(N1CCCNCC1)n1cc(C(F)(F)F)cn1
InChIInChI=1S/C10H13F3N4O/c11-10(12,13)8-6-15-17(7-8)9(18)16-4-1-2-14-3-5-16/h6-7,14H,1-5H2
InChIKeyGSOXELNEJAZZDA-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.17
Rot. Bonds

About 1,4-diazepan-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone

1,4-diazepan-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone (PubChem CID 118526518) has the molecular formula C10H13F3N4O and a molecular weight of 262.23 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone
PubChem CID118526518
Molecular FormulaC10H13F3N4O
Molecular Weight262.23 g/mol
Exact Mass262.10
IUPAC Name1,4-diazepan-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone
SMILESO=C(N1CCCNCC1)n1cc(C(F)(F)F)cn1
InChIInChI=1S/C10H13F3N4O/c11-10(12,13)8-6-15-17(7-8)9(18)16-4-1-2-14-3-5-16/h6-7,14H,1-5H2
InChIKeyGSOXELNEJAZZDA-UHFFFAOYSA-N
XLogP1.17
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone (CID 118526518) is 1,4-diazepan-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone is O=C(N1CCCNCC1)n1cc(C(F)(F)F)cn1.
What is the InChIKey of 1,4-diazepan-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The InChIKey is GSOXELNEJAZZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O/c11-10(12,13)8-6-15-17(7-8)9(18)16-4-1-2-14-3-5-16/h6-7,14H,1-5H2.
What are the key properties of 1,4-diazepan-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
1,4-diazepan-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone has a molecular weight of 262.23 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone is sourced from PubChem (CID 118526518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).