7,7-dimethyl-1,4-diphenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one

C25H21F3N2O2 — CID 132524360

IUPAC7,7-dimethyl-1,4-diphenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1c(c(C(F)(F)F)nn1-c1ccccc1)C2c1ccccc1
InChIInChI=1S/C25H21F3N2O2/c1-24(2)13-17(31)20-18(14-24)32-23-21(19(20)15-9-5-3-6-10-15)22(25(26,27)28)29-30(23)16-11-7-4-8-12-16/h3-12,19H,13-14H2,1-2H3
InChIKeyNPIBESMKMXOTKE-UHFFFAOYSA-N
MW438.45 g/mol
LogP6.06
Rot. Bonds2

About 7,7-dimethyl-1,4-diphenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one

7,7-dimethyl-1,4-diphenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one (PubChem CID 132524360) has the molecular formula C25H21F3N2O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is 7,7-dimethyl-1,4-diphenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one.

Molecular Properties

Compound Name7,7-dimethyl-1,4-diphenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one
PubChem CID132524360
Molecular FormulaC25H21F3N2O2
Molecular Weight438.45 g/mol
Exact Mass438.16
IUPAC Name7,7-dimethyl-1,4-diphenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1c(c(C(F)(F)F)nn1-c1ccccc1)C2c1ccccc1
InChIInChI=1S/C25H21F3N2O2/c1-24(2)13-17(31)20-18(14-24)32-23-21(19(20)15-9-5-3-6-10-15)22(25(26,27)28)29-30(23)16-11-7-4-8-12-16/h3-12,19H,13-14H2,1-2H3
InChIKeyNPIBESMKMXOTKE-UHFFFAOYSA-N
XLogP6.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1,4-diphenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one?
The IUPAC name of 7,7-dimethyl-1,4-diphenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one (CID 132524360) is 7,7-dimethyl-1,4-diphenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one.
What is the SMILES notation for 7,7-dimethyl-1,4-diphenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one?
The canonical SMILES for 7,7-dimethyl-1,4-diphenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one is CC1(C)CC(=O)C2=C(C1)Oc1c(c(C(F)(F)F)nn1-c1ccccc1)C2c1ccccc1.
What is the InChIKey of 7,7-dimethyl-1,4-diphenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one?
The InChIKey is NPIBESMKMXOTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O2/c1-24(2)13-17(31)20-18(14-24)32-23-21(19(20)15-9-5-3-6-10-15)22(25(26,27)28)29-30(23)16-11-7-4-8-12-16/h3-12,19H,13-14H2,1-2H3.
What are the key properties of 7,7-dimethyl-1,4-diphenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one?
7,7-dimethyl-1,4-diphenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one has a molecular weight of 438.45 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1,4-diphenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one is sourced from PubChem (CID 132524360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).