5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

C16H11F5N4O — CID 155044228

IUPAC5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESO=C1NN=C(c2ccc(-c3cnn(C(F)F)c3)c(C(F)(F)F)c2)C2CC12
InChIInChI=1S/C16H11F5N4O/c17-15(18)25-6-8(5-22-25)9-2-1-7(3-12(9)16(19,20)21)13-10-4-11(10)14(26)24-23-13/h1-3,5-6,10-11,15H,4H2,(H,24,26)
InChIKeyVHAXWWIQWWPSKB-UHFFFAOYSA-N
MW370.28 g/mol
LogP3.43
Rot. Bonds3

About 5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (PubChem CID 155044228) has the molecular formula C16H11F5N4O and a molecular weight of 370.28 g/mol. Its IUPAC name is 5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.

Molecular Properties

Compound Name5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
PubChem CID155044228
Molecular FormulaC16H11F5N4O
Molecular Weight370.28 g/mol
Exact Mass370.09
IUPAC Name5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESO=C1NN=C(c2ccc(-c3cnn(C(F)F)c3)c(C(F)(F)F)c2)C2CC12
InChIInChI=1S/C16H11F5N4O/c17-15(18)25-6-8(5-22-25)9-2-1-7(3-12(9)16(19,20)21)13-10-4-11(10)14(26)24-23-13/h1-3,5-6,10-11,15H,4H2,(H,24,26)
InChIKeyVHAXWWIQWWPSKB-UHFFFAOYSA-N
XLogP3.43
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,6R)-5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 162617324
5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 155044230
(1R,6S)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 99646260
(1S,6R)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 99646259
(1R,6S)-5-(4-bromophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 99646032
(5S)-5-methyl-6-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one
CID 154663990
1-(difluoromethyl)-4-(4-methylphenyl)pyrazole
CID 121385898
1-(difluoromethyl)-4-(4-methylphenyl)pyrazole;ethane
CID 178061150
2-fluoro-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]acetamide
CID 23458565
3-ethyl-6-[(6S)-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one
CID 70411637
3-[4-(5-chloro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
CID 154663951
N-[3-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide
CID 23458494

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The IUPAC name of 5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (CID 155044228) is 5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.
What is the SMILES notation for 5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The canonical SMILES for 5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is O=C1NN=C(c2ccc(-c3cnn(C(F)F)c3)c(C(F)(F)F)c2)C2CC12.
What is the InChIKey of 5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The InChIKey is VHAXWWIQWWPSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N4O/c17-15(18)25-6-8(5-22-25)9-2-1-7(3-12(9)16(19,20)21)13-10-4-11(10)14(26)24-23-13/h1-3,5-6,10-11,15H,4H2,(H,24,26).
What are the key properties of 5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one has a molecular weight of 370.28 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is sourced from PubChem (CID 155044228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).