3-[5-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]cyclohexa-1,3-diene-1-carbonitrile

C19H13F3N4O2 — CID 70313566

IUPAC3-[5-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]cyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC(n2nc(C(F)(F)F)cc2-c2ccc3c(c2)NC(=O)CO3)=CCC1
InChIInChI=1S/C19H13F3N4O2/c20-19(21,22)17-8-15(26(25-17)13-3-1-2-11(6-13)9-23)12-4-5-16-14(7-12)24-18(27)10-28-16/h3-8H,1-2,10H2,(H,24,27)
InChIKeyHVRHGQQMCQMNNC-UHFFFAOYSA-N
MW386.33 g/mol
LogP3.98
Rot. Bonds2

About 3-[5-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]cyclohexa-1,3-diene-1-carbonitrile

3-[5-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 70313566) has the molecular formula C19H13F3N4O2 and a molecular weight of 386.33 g/mol. Its IUPAC name is 3-[5-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name3-[5-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]cyclohexa-1,3-diene-1-carbonitrile
PubChem CID70313566
Molecular FormulaC19H13F3N4O2
Molecular Weight386.33 g/mol
Exact Mass386.10
IUPAC Name3-[5-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]cyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC(n2nc(C(F)(F)F)cc2-c2ccc3c(c2)NC(=O)CO3)=CCC1
InChIInChI=1S/C19H13F3N4O2/c20-19(21,22)17-8-15(26(25-17)13-3-1-2-11(6-13)9-23)12-4-5-16-14(7-12)24-18(27)10-28-16/h3-8H,1-2,10H2,(H,24,27)
InChIKeyHVRHGQQMCQMNNC-UHFFFAOYSA-N
XLogP3.98
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
CID 24883011
1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylic acid
CID 56926008
6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-4H-1,4-benzoxazin-3-one
CID 24883055
2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]acetonitrile
CID 116853722
6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one
CID 84679492
6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259
6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 116968112
6-(4-oxo-3-phenylphthalazin-1-yl)-4H-1,4-benzoxazin-3-one
CID 1472682
6-(3-methyl-4-oxophthalazin-1-yl)-4H-1,4-benzoxazin-3-one
CID 1472754
6-[6-(4-chlorophenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one
CID 86093145
6-[5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281269
6-(5-amino-4-bromo-1-methylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one
CID 84605322

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 3-[5-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]cyclohexa-1,3-diene-1-carbonitrile (CID 70313566) is 3-[5-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 3-[5-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 3-[5-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]cyclohexa-1,3-diene-1-carbonitrile is N#CC1=CC(n2nc(C(F)(F)F)cc2-c2ccc3c(c2)NC(=O)CO3)=CCC1.
What is the InChIKey of 3-[5-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is HVRHGQQMCQMNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O2/c20-19(21,22)17-8-15(26(25-17)13-3-1-2-11(6-13)9-23)12-4-5-16-14(7-12)24-18(27)10-28-16/h3-8H,1-2,10H2,(H,24,27).
What are the key properties of 3-[5-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]cyclohexa-1,3-diene-1-carbonitrile?
3-[5-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 386.33 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 70313566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).