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

C19H20N4O3S — CID 162337107

IUPAC3-(4-aminosulfanylphenyl)-1-(2-methylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate
SMILESCc1ccccc1-n1nc(-c2ccc(SN)cc2)c2c(=O)[nH]ccc21.O.O
InChIInChI=1S/C19H16N4OS.2H2O/c1-12-4-2-3-5-15(12)23-16-10-11-21-19(24)17(16)18(22-23)13-6-8-14(25-20)9-7-13;;/h2-11H,20H2,1H3,(H,21,24);2*1H2
InChIKeyDXGKSELSJGKDLG-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.01
Rot. Bonds3

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

3-(4-aminosulfanylphenyl)-1-(2-methylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate (PubChem CID 162337107) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-(4-aminosulfanylphenyl)-1-(2-methylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate.

Molecular Properties

Compound Name3-(4-aminosulfanylphenyl)-1-(2-methylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate
PubChem CID162337107
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name3-(4-aminosulfanylphenyl)-1-(2-methylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate
SMILESCc1ccccc1-n1nc(-c2ccc(SN)cc2)c2c(=O)[nH]ccc21.O.O
InChIInChI=1S/C19H16N4OS.2H2O/c1-12-4-2-3-5-15(12)23-16-10-11-21-19(24)17(16)18(22-23)13-6-8-14(25-20)9-7-13;;/h2-11H,20H2,1H3,(H,21,24);2*1H2
InChIKeyDXGKSELSJGKDLG-UHFFFAOYSA-N
XLogP2.01
TPSA139.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.01
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-methylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate?
The IUPAC name of 3-(4-aminosulfanylphenyl)-1-(2-methylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate (CID 162337107) is 3-(4-aminosulfanylphenyl)-1-(2-methylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate.
What is the SMILES notation for 3-(4-aminosulfanylphenyl)-1-(2-methylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate?
The canonical SMILES for 3-(4-aminosulfanylphenyl)-1-(2-methylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate is Cc1ccccc1-n1nc(-c2ccc(SN)cc2)c2c(=O)[nH]ccc21.O.O.
What is the InChIKey of 3-(4-aminosulfanylphenyl)-1-(2-methylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate?
The InChIKey is DXGKSELSJGKDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS.2H2O/c1-12-4-2-3-5-15(12)23-16-10-11-21-19(24)17(16)18(22-23)13-6-8-14(25-20)9-7-13;;/h2-11H,20H2,1H3,(H,21,24);2*1H2.
What are the key properties of 3-(4-aminosulfanylphenyl)-1-(2-methylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate?
3-(4-aminosulfanylphenyl)-1-(2-methylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate has a molecular weight of 384.46 g/mol, XLogP of 2.01, 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-methylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate is sourced from PubChem (CID 162337107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).