1-[4-[(2-fluoro-4-methylsulfanylphenyl)methyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(2-hydroxyethoxy)ethanone

C18H18FN3O3S — CID 58374289

IUPAC1-[4-[(2-fluoro-4-methylsulfanylphenyl)methyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(2-hydroxyethoxy)ethanone
SMILESCSc1ccc(Cc2c(C(=O)COCCO)ncc3[nH]ncc23)c(F)c1
InChIInChI=1S/C18H18FN3O3S/c1-26-12-3-2-11(15(19)7-12)6-13-14-8-21-22-16(14)9-20-18(13)17(24)10-25-5-4-23/h2-3,7-9,23H,4-6,10H2,1H3,(H,21,22)
InChIKeyJNEHSCNIMAZXBY-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.60
Rot. Bonds8

About 1-[4-[(2-fluoro-4-methylsulfanylphenyl)methyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(2-hydroxyethoxy)ethanone

1-[4-[(2-fluoro-4-methylsulfanylphenyl)methyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(2-hydroxyethoxy)ethanone (PubChem CID 58374289) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-[4-[(2-fluoro-4-methylsulfanylphenyl)methyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(2-hydroxyethoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(2-fluoro-4-methylsulfanylphenyl)methyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(2-hydroxyethoxy)ethanone
PubChem CID58374289
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC Name1-[4-[(2-fluoro-4-methylsulfanylphenyl)methyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(2-hydroxyethoxy)ethanone
SMILESCSc1ccc(Cc2c(C(=O)COCCO)ncc3[nH]ncc23)c(F)c1
InChIInChI=1S/C18H18FN3O3S/c1-26-12-3-2-11(15(19)7-12)6-13-14-8-21-22-16(14)9-20-18(13)17(24)10-25-5-4-23/h2-3,7-9,23H,4-6,10H2,1H3,(H,21,22)
InChIKeyJNEHSCNIMAZXBY-UHFFFAOYSA-N
XLogP2.60
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-fluoro-4-methylsulfanylphenyl)methyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(2-hydroxyethoxy)ethanone?
The IUPAC name of 1-[4-[(2-fluoro-4-methylsulfanylphenyl)methyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(2-hydroxyethoxy)ethanone (CID 58374289) is 1-[4-[(2-fluoro-4-methylsulfanylphenyl)methyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(2-hydroxyethoxy)ethanone.
What is the SMILES notation for 1-[4-[(2-fluoro-4-methylsulfanylphenyl)methyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(2-hydroxyethoxy)ethanone?
The canonical SMILES for 1-[4-[(2-fluoro-4-methylsulfanylphenyl)methyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(2-hydroxyethoxy)ethanone is CSc1ccc(Cc2c(C(=O)COCCO)ncc3[nH]ncc23)c(F)c1.
What is the InChIKey of 1-[4-[(2-fluoro-4-methylsulfanylphenyl)methyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(2-hydroxyethoxy)ethanone?
The InChIKey is JNEHSCNIMAZXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3S/c1-26-12-3-2-11(15(19)7-12)6-13-14-8-21-22-16(14)9-20-18(13)17(24)10-25-5-4-23/h2-3,7-9,23H,4-6,10H2,1H3,(H,21,22).
What are the key properties of 1-[4-[(2-fluoro-4-methylsulfanylphenyl)methyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(2-hydroxyethoxy)ethanone?
1-[4-[(2-fluoro-4-methylsulfanylphenyl)methyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(2-hydroxyethoxy)ethanone has a molecular weight of 375.43 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-fluoro-4-methylsulfanylphenyl)methyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(2-hydroxyethoxy)ethanone is sourced from PubChem (CID 58374289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).