3-(2,4,5-trifluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

C12H9F3N2O — CID 59345356

IUPAC3-(2,4,5-trifluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
SMILESFc1cc(F)c(-c2n[nH]c3c2COCC3)cc1F
InChIInChI=1S/C12H9F3N2O/c13-8-4-10(15)9(14)3-6(8)12-7-5-18-2-1-11(7)16-17-12/h3-4H,1-2,5H2,(H,16,17)
InChIKeyAOXVNRVOHMYZGD-UHFFFAOYSA-N
MW254.21 g/mol
LogP2.57
Rot. Bonds1

About 3-(2,4,5-trifluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

3-(2,4,5-trifluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole (PubChem CID 59345356) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is 3-(2,4,5-trifluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name3-(2,4,5-trifluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
PubChem CID59345356
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name3-(2,4,5-trifluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
SMILESFc1cc(F)c(-c2n[nH]c3c2COCC3)cc1F
InChIInChI=1S/C12H9F3N2O/c13-8-4-10(15)9(14)3-6(8)12-7-5-18-2-1-11(7)16-17-12/h3-4H,1-2,5H2,(H,16,17)
InChIKeyAOXVNRVOHMYZGD-UHFFFAOYSA-N
XLogP2.57
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trifluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The IUPAC name of 3-(2,4,5-trifluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole (CID 59345356) is 3-(2,4,5-trifluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole.
What is the SMILES notation for 3-(2,4,5-trifluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The canonical SMILES for 3-(2,4,5-trifluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole is Fc1cc(F)c(-c2n[nH]c3c2COCC3)cc1F.
What is the InChIKey of 3-(2,4,5-trifluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The InChIKey is AOXVNRVOHMYZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c13-8-4-10(15)9(14)3-6(8)12-7-5-18-2-1-11(7)16-17-12/h3-4H,1-2,5H2,(H,16,17).
What are the key properties of 3-(2,4,5-trifluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
3-(2,4,5-trifluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole has a molecular weight of 254.21 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,5-trifluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole is sourced from PubChem (CID 59345356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).