2-(3-chlorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione

C13H11ClN4S — CID 1234240

IUPAC2-(3-chlorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione
SMILESCc1n[nH]c(=S)c2nn(-c3cccc(Cl)c3)c(C)c12
InChIInChI=1S/C13H11ClN4S/c1-7-11-8(2)18(10-5-3-4-9(14)6-10)17-12(11)13(19)16-15-7/h3-6H,1-2H3,(H,16,19)
InChIKeyJWGNZMYQNRMNMN-UHFFFAOYSA-N
MW290.78 g/mol
LogP3.75
Rot. Bonds1

About 2-(3-chlorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione

2-(3-chlorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione (PubChem CID 1234240) has the molecular formula C13H11ClN4S and a molecular weight of 290.78 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione
PubChem CID1234240
Molecular FormulaC13H11ClN4S
Molecular Weight290.78 g/mol
Exact Mass290.04
IUPAC Name2-(3-chlorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione
SMILESCc1n[nH]c(=S)c2nn(-c3cccc(Cl)c3)c(C)c12
InChIInChI=1S/C13H11ClN4S/c1-7-11-8(2)18(10-5-3-4-9(14)6-10)17-12(11)13(19)16-15-7/h3-6H,1-2H3,(H,16,19)
InChIKeyJWGNZMYQNRMNMN-UHFFFAOYSA-N
XLogP3.75
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.78
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole
CID 4962775
3,4-dimethyl-2-(4-methylphenyl)-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazine-7-thione
CID 1234246
1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea
CID 6902783
1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 6902821
5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde N-methylthiosemicarbazone
CID 9564687
2-(2-fluorophenyl)-3,4-dimethyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazine-7-thione
CID 1234241
1-(3-chloro-4-methylphenyl)-3,5-dimethyl-1H-pyrazole
CID 799751
1-(3-chlorophenyl)-3,5-dimethyl-1H-pyrazole
CID 39241493
(E)-1-((5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene)-2-phenylhydrazine
CID 9600479
2-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]malononitrile
CID 737076
3,4-dimethyl-2-phenyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazine-7-thione
CID 1234247
2-(4-Fluorophenyl)-3,4-dimethyl-2,6-dihydro-7h-pyrazolo[3,4-d]pyridazine-7-thione
CID 84223845

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione?
The IUPAC name of 2-(3-chlorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione (CID 1234240) is 2-(3-chlorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione.
What is the SMILES notation for 2-(3-chlorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione?
The canonical SMILES for 2-(3-chlorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione is Cc1n[nH]c(=S)c2nn(-c3cccc(Cl)c3)c(C)c12.
What is the InChIKey of 2-(3-chlorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione?
The InChIKey is JWGNZMYQNRMNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4S/c1-7-11-8(2)18(10-5-3-4-9(14)6-10)17-12(11)13(19)16-15-7/h3-6H,1-2H3,(H,16,19).
What are the key properties of 2-(3-chlorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione?
2-(3-chlorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione has a molecular weight of 290.78 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione is sourced from PubChem (CID 1234240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).