7-[2-(4-chloroanilino)-5-[(ethyldisulfanyl)amino]phenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one

C22H22ClN5OS2 — CID 142346402

IUPAC7-[2-(4-chloroanilino)-5-[(ethyldisulfanyl)amino]phenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one
SMILESCCSSNc1ccc(Nc2ccc(Cl)cc2)c(-c2cn(C)c(=O)c3cn(C)nc23)c1
InChIInChI=1S/C22H22ClN5OS2/c1-4-30-31-26-16-9-10-20(24-15-7-5-14(23)6-8-15)17(11-16)18-12-27(2)22(29)19-13-28(3)25-21(18)19/h5-13,24,26H,4H2,1-3H3
InChIKeyQUJZMEINWIMDQP-UHFFFAOYSA-N
MW472.04 g/mol
LogP6.06
Rot. Bonds7

About 7-[2-(4-chloroanilino)-5-[(ethyldisulfanyl)amino]phenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one

7-[2-(4-chloroanilino)-5-[(ethyldisulfanyl)amino]phenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one (PubChem CID 142346402) has the molecular formula C22H22ClN5OS2 and a molecular weight of 472.04 g/mol. Its IUPAC name is 7-[2-(4-chloroanilino)-5-[(ethyldisulfanyl)amino]phenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name7-[2-(4-chloroanilino)-5-[(ethyldisulfanyl)amino]phenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one
PubChem CID142346402
Molecular FormulaC22H22ClN5OS2
Molecular Weight472.04 g/mol
Exact Mass471.10
IUPAC Name7-[2-(4-chloroanilino)-5-[(ethyldisulfanyl)amino]phenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one
SMILESCCSSNc1ccc(Nc2ccc(Cl)cc2)c(-c2cn(C)c(=O)c3cn(C)nc23)c1
InChIInChI=1S/C22H22ClN5OS2/c1-4-30-31-26-16-9-10-20(24-15-7-5-14(23)6-8-15)17(11-16)18-12-27(2)22(29)19-13-28(3)25-21(18)19/h5-13,24,26H,4H2,1-3H3
InChIKeyQUJZMEINWIMDQP-UHFFFAOYSA-N
XLogP6.06
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.04
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-chloroanilino)-5-[(ethyldisulfanyl)amino]phenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of 7-[2-(4-chloroanilino)-5-[(ethyldisulfanyl)amino]phenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one (CID 142346402) is 7-[2-(4-chloroanilino)-5-[(ethyldisulfanyl)amino]phenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for 7-[2-(4-chloroanilino)-5-[(ethyldisulfanyl)amino]phenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for 7-[2-(4-chloroanilino)-5-[(ethyldisulfanyl)amino]phenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one is CCSSNc1ccc(Nc2ccc(Cl)cc2)c(-c2cn(C)c(=O)c3cn(C)nc23)c1.
What is the InChIKey of 7-[2-(4-chloroanilino)-5-[(ethyldisulfanyl)amino]phenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one?
The InChIKey is QUJZMEINWIMDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5OS2/c1-4-30-31-26-16-9-10-20(24-15-7-5-14(23)6-8-15)17(11-16)18-12-27(2)22(29)19-13-28(3)25-21(18)19/h5-13,24,26H,4H2,1-3H3.
What are the key properties of 7-[2-(4-chloroanilino)-5-[(ethyldisulfanyl)amino]phenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one?
7-[2-(4-chloroanilino)-5-[(ethyldisulfanyl)amino]phenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one has a molecular weight of 472.04 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-chloroanilino)-5-[(ethyldisulfanyl)amino]phenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 142346402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).