1-(3-methylphenyl)-7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole

C21H19F3N2O2 — CID 167209173

IUPAC1-(3-methylphenyl)-7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole
SMILESCc1cccc(-n2nc(C(F)(F)F)c3c2C(OCc2ccccc2)COC3)c1
InChIInChI=1S/C21H19F3N2O2/c1-14-6-5-9-16(10-14)26-19-17(20(25-26)21(22,23)24)12-27-13-18(19)28-11-15-7-3-2-4-8-15/h2-10,18H,11-13H2,1H3
InChIKeySIJGXHUYOLQPLK-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.99
Rot. Bonds4

About 1-(3-methylphenyl)-7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole

1-(3-methylphenyl)-7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole (PubChem CID 167209173) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is 1-(3-methylphenyl)-7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole.

Molecular Properties

Compound Name1-(3-methylphenyl)-7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole
PubChem CID167209173
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC Name1-(3-methylphenyl)-7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole
SMILESCc1cccc(-n2nc(C(F)(F)F)c3c2C(OCc2ccccc2)COC3)c1
InChIInChI=1S/C21H19F3N2O2/c1-14-6-5-9-16(10-14)26-19-17(20(25-26)21(22,23)24)12-27-13-18(19)28-11-15-7-3-2-4-8-15/h2-10,18H,11-13H2,1H3
InChIKeySIJGXHUYOLQPLK-UHFFFAOYSA-N
XLogP4.99
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole?
The IUPAC name of 1-(3-methylphenyl)-7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole (CID 167209173) is 1-(3-methylphenyl)-7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole.
What is the SMILES notation for 1-(3-methylphenyl)-7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole?
The canonical SMILES for 1-(3-methylphenyl)-7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole is Cc1cccc(-n2nc(C(F)(F)F)c3c2C(OCc2ccccc2)COC3)c1.
What is the InChIKey of 1-(3-methylphenyl)-7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole?
The InChIKey is SIJGXHUYOLQPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c1-14-6-5-9-16(10-14)26-19-17(20(25-26)21(22,23)24)12-27-13-18(19)28-11-15-7-3-2-4-8-15/h2-10,18H,11-13H2,1H3.
What are the key properties of 1-(3-methylphenyl)-7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole?
1-(3-methylphenyl)-7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole has a molecular weight of 388.39 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole is sourced from PubChem (CID 167209173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).