3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

C15H17F2N3O3S — CID 155517110

IUPAC3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCn1nc(COc2cc(F)cc(F)c2)c2c1CCN(S(C)(=O)=O)C2
InChIInChI=1S/C15H17F2N3O3S/c1-19-15-3-4-20(24(2,21)22)8-13(15)14(18-19)9-23-12-6-10(16)5-11(17)7-12/h5-7H,3-4,8-9H2,1-2H3
InChIKeyKLEKDNXWYRXDCN-UHFFFAOYSA-N
MW357.38 g/mol
LogP1.60
Rot. Bonds4

About 3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 155517110) has the molecular formula C15H17F2N3O3S and a molecular weight of 357.38 g/mol. Its IUPAC name is 3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID155517110
Molecular FormulaC15H17F2N3O3S
Molecular Weight357.38 g/mol
Exact Mass357.10
IUPAC Name3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCn1nc(COc2cc(F)cc(F)c2)c2c1CCN(S(C)(=O)=O)C2
InChIInChI=1S/C15H17F2N3O3S/c1-19-15-3-4-20(24(2,21)22)8-13(15)14(18-19)9-23-12-6-10(16)5-11(17)7-12/h5-7H,3-4,8-9H2,1-2H3
InChIKeyKLEKDNXWYRXDCN-UHFFFAOYSA-N
XLogP1.60
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 155517110) is 3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is Cn1nc(COc2cc(F)cc(F)c2)c2c1CCN(S(C)(=O)=O)C2.
What is the InChIKey of 3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The InChIKey is KLEKDNXWYRXDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O3S/c1-19-15-3-4-20(24(2,21)22)8-13(15)14(18-19)9-23-12-6-10(16)5-11(17)7-12/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of 3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 357.38 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 155517110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).