3-(3-bromo-5-fluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

C12H10BrFN2O — CID 169498807

IUPAC3-(3-bromo-5-fluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
SMILESFc1cc(Br)cc(-c2n[nH]c3c2COCC3)c1
InChIInChI=1S/C12H10BrFN2O/c13-8-3-7(4-9(14)5-8)12-10-6-17-2-1-11(10)15-16-12/h3-5H,1-2,6H2,(H,15,16)
InChIKeyODQPNZBJGYJGCA-UHFFFAOYSA-N
MW297.13 g/mol
LogP3.05
Rot. Bonds1

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

3-(3-bromo-5-fluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole (PubChem CID 169498807) has the molecular formula C12H10BrFN2O and a molecular weight of 297.13 g/mol. Its IUPAC name is 3-(3-bromo-5-fluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name3-(3-bromo-5-fluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
PubChem CID169498807
Molecular FormulaC12H10BrFN2O
Molecular Weight297.13 g/mol
Exact Mass296.00
IUPAC Name3-(3-bromo-5-fluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
SMILESFc1cc(Br)cc(-c2n[nH]c3c2COCC3)c1
InChIInChI=1S/C12H10BrFN2O/c13-8-3-7(4-9(14)5-8)12-10-6-17-2-1-11(10)15-16-12/h3-5H,1-2,6H2,(H,15,16)
InChIKeyODQPNZBJGYJGCA-UHFFFAOYSA-N
XLogP3.05
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.13
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-{2H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl}aniline
CID 137698870
4-{1H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl}aniline
CID 137698871
3-(3,4-Difluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
CID 59345322
3-(2,4,5-Trifluorophenyl)-1,4,5,7-tetrahydropyrano[3,4-c]pyrazole
CID 59345342
3-(3,4-Difluorophenyl)-1,4,5,7-tetrahydropyrano[3,4-c]pyrazole
CID 59345352
3-(2,4,5-Trifluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
CID 59345356
5-[2-(Benzyloxy)ethyl]-3-(4-fluorophenyl)-1H-pyrazole
CID 67439036
3-(4-Fluorophenyl)-1,4,5,7-tetrahydropyrano[3,4-C]pyrazole
CID 166638618
7-(3-Bromo-2-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole
CID 172300617
2-[3-(3-bromo-4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate
CID 174783929
6,6-Dimethyl-3-phenyl-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
CID 23248498
3-Phenyl-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
CID 121214649

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-fluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The IUPAC name of 3-(3-bromo-5-fluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole (CID 169498807) is 3-(3-bromo-5-fluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole.
What is the SMILES notation for 3-(3-bromo-5-fluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The canonical SMILES for 3-(3-bromo-5-fluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole is Fc1cc(Br)cc(-c2n[nH]c3c2COCC3)c1.
What is the InChIKey of 3-(3-bromo-5-fluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The InChIKey is ODQPNZBJGYJGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O/c13-8-3-7(4-9(14)5-8)12-10-6-17-2-1-11(10)15-16-12/h3-5H,1-2,6H2,(H,15,16).
What are the key properties of 3-(3-bromo-5-fluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
3-(3-bromo-5-fluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole has a molecular weight of 297.13 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-fluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole is sourced from PubChem (CID 169498807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).