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

C12H10F2N2O — CID 59345352

IUPAC3-(3,4-difluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole
SMILESFc1ccc(-c2n[nH]c3c2CCOC3)cc1F
InChIInChI=1S/C12H10F2N2O/c13-9-2-1-7(5-10(9)14)12-8-3-4-17-6-11(8)15-16-12/h1-2,5H,3-4,6H2,(H,15,16)
InChIKeyNVWLEDSWZFUYOU-UHFFFAOYSA-N
MW236.22 g/mol
LogP2.43
Rot. Bonds1

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

3-(3,4-difluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole (PubChem CID 59345352) has the molecular formula C12H10F2N2O and a molecular weight of 236.22 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole
PubChem CID59345352
Molecular FormulaC12H10F2N2O
Molecular Weight236.22 g/mol
Exact Mass236.08
IUPAC Name3-(3,4-difluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole
SMILESFc1ccc(-c2n[nH]c3c2CCOC3)cc1F
InChIInChI=1S/C12H10F2N2O/c13-9-2-1-7(5-10(9)14)12-8-3-4-17-6-11(8)15-16-12/h1-2,5H,3-4,6H2,(H,15,16)
InChIKeyNVWLEDSWZFUYOU-UHFFFAOYSA-N
XLogP2.43
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole?
The IUPAC name of 3-(3,4-difluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole (CID 59345352) is 3-(3,4-difluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole?
The canonical SMILES for 3-(3,4-difluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole is Fc1ccc(-c2n[nH]c3c2CCOC3)cc1F.
What is the InChIKey of 3-(3,4-difluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole?
The InChIKey is NVWLEDSWZFUYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O/c13-9-2-1-7(5-10(9)14)12-8-3-4-17-6-11(8)15-16-12/h1-2,5H,3-4,6H2,(H,15,16).
What are the key properties of 3-(3,4-difluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole?
3-(3,4-difluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole has a molecular weight of 236.22 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole is sourced from PubChem (CID 59345352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).