7-chloro-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine

C14H13ClN4O — CID 848988

IUPAC7-chloro-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine
SMILESCOc1cccc(-n2nc3c(Cl)nnc(C)c3c2C)c1
InChIInChI=1S/C14H13ClN4O/c1-8-12-9(2)19(18-13(12)14(15)17-16-8)10-5-4-6-11(7-10)20-3/h4-7H,1-3H3
InChIKeyRNTJQALWNVKUOU-UHFFFAOYSA-N
MW288.74 g/mol
LogP3.09
Rot. Bonds2

About 7-chloro-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine

7-chloro-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine (PubChem CID 848988) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 7-chloro-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine.

Molecular Properties

Compound Name7-chloro-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine
PubChem CID848988
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name7-chloro-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine
SMILESCOc1cccc(-n2nc3c(Cl)nnc(C)c3c2C)c1
InChIInChI=1S/C14H13ClN4O/c1-8-12-9(2)19(18-13(12)14(15)17-16-8)10-5-4-6-11(7-10)20-3/h4-7H,1-3H3
InChIKeyRNTJQALWNVKUOU-UHFFFAOYSA-N
XLogP3.09
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine?
The IUPAC name of 7-chloro-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine (CID 848988) is 7-chloro-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine.
What is the SMILES notation for 7-chloro-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine?
The canonical SMILES for 7-chloro-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine is COc1cccc(-n2nc3c(Cl)nnc(C)c3c2C)c1.
What is the InChIKey of 7-chloro-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine?
The InChIKey is RNTJQALWNVKUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-8-12-9(2)19(18-13(12)14(15)17-16-8)10-5-4-6-11(7-10)20-3/h4-7H,1-3H3.
What are the key properties of 7-chloro-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine?
7-chloro-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine has a molecular weight of 288.74 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine is sourced from PubChem (CID 848988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).