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

C12H9F3N2O — CID 59345342

IUPAC3-(2,4,5-trifluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole
SMILESFc1cc(F)c(-c2n[nH]c3c2CCOC3)cc1F
InChIInChI=1S/C12H9F3N2O/c13-8-4-10(15)9(14)3-7(8)12-6-1-2-18-5-11(6)16-17-12/h3-4H,1-2,5H2,(H,16,17)
InChIKeyFBRKCFNQOIDGQZ-UHFFFAOYSA-N
MW254.21 g/mol
LogP2.57
Rot. Bonds1

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

3-(2,4,5-trifluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole (PubChem CID 59345342) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is 3-(2,4,5-trifluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole.

Molecular Properties

Compound Name3-(2,4,5-trifluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole
PubChem CID59345342
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name3-(2,4,5-trifluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole
SMILESFc1cc(F)c(-c2n[nH]c3c2CCOC3)cc1F
InChIInChI=1S/C12H9F3N2O/c13-8-4-10(15)9(14)3-7(8)12-6-1-2-18-5-11(6)16-17-12/h3-4H,1-2,5H2,(H,16,17)
InChIKeyFBRKCFNQOIDGQZ-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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Related Compounds

CID 137698870
CID 137698870
CID 137698871
CID 137698871
CID 81174511
CID 81174511
CID 155932623
CID 155932623
CID 155932702
CID 155932702
CID 121498919
CID 121498919
CID 49756939
CID 49756939
CID 59345322
CID 59345322
CID 59345329
CID 59345329
CID 59345352
CID 59345352
CID 59345356
CID 59345356
CID 65717007
CID 65717007

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trifluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole?
The IUPAC name of 3-(2,4,5-trifluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole (CID 59345342) is 3-(2,4,5-trifluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole.
What is the SMILES notation for 3-(2,4,5-trifluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole?
The canonical SMILES for 3-(2,4,5-trifluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole is Fc1cc(F)c(-c2n[nH]c3c2CCOC3)cc1F.
What is the InChIKey of 3-(2,4,5-trifluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole?
The InChIKey is FBRKCFNQOIDGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c13-8-4-10(15)9(14)3-7(8)12-6-1-2-18-5-11(6)16-17-12/h3-4H,1-2,5H2,(H,16,17).
What are the key properties of 3-(2,4,5-trifluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole?
3-(2,4,5-trifluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]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)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole is sourced from PubChem (CID 59345342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).