3-(4-aminosulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate

C19H17F3N4O3S — CID 162317774

IUPAC3-(4-aminosulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate
SMILESNSc1ccc(-c2nn(-c3ccccc3C(F)(F)F)c3cc[nH]c(=O)c23)cc1.O.O
InChIInChI=1S/C19H13F3N4OS.2H2O/c20-19(21,22)13-3-1-2-4-14(13)26-15-9-10-24-18(27)16(15)17(25-26)11-5-7-12(28-23)8-6-11;;/h1-10H,23H2,(H,24,27);2*1H2
InChIKeyWWOMPZUACKWYJM-UHFFFAOYSA-N
MW438.43 g/mol
LogP2.72
Rot. Bonds3

About 3-(4-aminosulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate

3-(4-aminosulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate (PubChem CID 162317774) has the molecular formula C19H17F3N4O3S and a molecular weight of 438.43 g/mol. Its IUPAC name is 3-(4-aminosulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate.

Molecular Properties

Compound Name3-(4-aminosulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate
PubChem CID162317774
Molecular FormulaC19H17F3N4O3S
Molecular Weight438.43 g/mol
Exact Mass438.10
IUPAC Name3-(4-aminosulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate
SMILESNSc1ccc(-c2nn(-c3ccccc3C(F)(F)F)c3cc[nH]c(=O)c23)cc1.O.O
InChIInChI=1S/C19H13F3N4OS.2H2O/c20-19(21,22)13-3-1-2-4-14(13)26-15-9-10-24-18(27)16(15)17(25-26)11-5-7-12(28-23)8-6-11;;/h1-10H,23H2,(H,24,27);2*1H2
InChIKeyWWOMPZUACKWYJM-UHFFFAOYSA-N
XLogP2.72
TPSA139.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminosulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate?
The IUPAC name of 3-(4-aminosulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate (CID 162317774) is 3-(4-aminosulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate.
What is the SMILES notation for 3-(4-aminosulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate?
The canonical SMILES for 3-(4-aminosulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate is NSc1ccc(-c2nn(-c3ccccc3C(F)(F)F)c3cc[nH]c(=O)c23)cc1.O.O.
What is the InChIKey of 3-(4-aminosulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate?
The InChIKey is WWOMPZUACKWYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4OS.2H2O/c20-19(21,22)13-3-1-2-4-14(13)26-15-9-10-24-18(27)16(15)17(25-26)11-5-7-12(28-23)8-6-11;;/h1-10H,23H2,(H,24,27);2*1H2.
What are the key properties of 3-(4-aminosulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate?
3-(4-aminosulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate has a molecular weight of 438.43 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminosulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate is sourced from PubChem (CID 162317774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).