2-[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]benzonitrile

C22H14F3N3O4 — CID 164603788

IUPAC2-[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]benzonitrile
SMILESCOc1ccc2c(=O)c(-c3cnn(-c4ccccc4C#N)c3)c(C(F)(F)F)oc2c1OC
InChIInChI=1S/C22H14F3N3O4/c1-30-16-8-7-14-18(29)17(21(22(23,24)25)32-19(14)20(16)31-2)13-10-27-28(11-13)15-6-4-3-5-12(15)9-26/h3-8,10-11H,1-2H3
InChIKeyUYVCYGOBBRRFPN-UHFFFAOYSA-N
MW441.37 g/mol
LogP4.55
Rot. Bonds4

About 2-[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]benzonitrile

2-[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]benzonitrile (PubChem CID 164603788) has the molecular formula C22H14F3N3O4 and a molecular weight of 441.37 g/mol. Its IUPAC name is 2-[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]benzonitrile
PubChem CID164603788
Molecular FormulaC22H14F3N3O4
Molecular Weight441.37 g/mol
Exact Mass441.09
IUPAC Name2-[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]benzonitrile
SMILESCOc1ccc2c(=O)c(-c3cnn(-c4ccccc4C#N)c3)c(C(F)(F)F)oc2c1OC
InChIInChI=1S/C22H14F3N3O4/c1-30-16-8-7-14-18(29)17(21(22(23,24)25)32-19(14)20(16)31-2)13-10-27-28(11-13)15-6-4-3-5-12(15)9-26/h3-8,10-11H,1-2H3
InChIKeyUYVCYGOBBRRFPN-UHFFFAOYSA-N
XLogP4.55
TPSA90.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7,8-dimethoxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one
CID 164603711
7,8-dihydroxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one;ethane
CID 164603707
3-[1-(3,5-dichlorophenyl)pyrazol-4-yl]-7,8-dihydroxy-2-(trifluoromethyl)chromen-4-one
CID 164603763
2-[4-(1-methyl-6-oxo-4-propan-2-yloxy-3-pyridinyl)pyrazol-1-yl]benzonitrile
CID 135355129
1-(2-cyanophenyl)pyrazole-4-carboxylic acid
CID 53415450
[2,8-dimethyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate
CID 980254
7-methoxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 746442
(6S)-2,6-diamino-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95557470
3,4-dimethoxy-2-phenylbenzonitrile
CID 67635985
1-(2-methoxyphenyl)pyrazol-4-ol
CID 117124800
9-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95399903
7-methoxy-2-methyl-3-(1-phenylpyrazol-4-yl)chromen-4-one
CID 786636

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]benzonitrile (CID 164603788) is 2-[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]benzonitrile is COc1ccc2c(=O)c(-c3cnn(-c4ccccc4C#N)c3)c(C(F)(F)F)oc2c1OC.
What is the InChIKey of 2-[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]benzonitrile?
The InChIKey is UYVCYGOBBRRFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O4/c1-30-16-8-7-14-18(29)17(21(22(23,24)25)32-19(14)20(16)31-2)13-10-27-28(11-13)15-6-4-3-5-12(15)9-26/h3-8,10-11H,1-2H3.
What are the key properties of 2-[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]benzonitrile?
2-[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]benzonitrile has a molecular weight of 441.37 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 164603788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).