3-[(4-chlorophenyl)methyl]-5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazin-4-one

C15H14ClN3O — CID 135520944

IUPAC3-[(4-chlorophenyl)methyl]-5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazin-4-one
SMILESCc1[nH]c(C)c2c(=O)n(Cc3ccc(Cl)cc3)ncc12
InChIInChI=1S/C15H14ClN3O/c1-9-13-7-17-19(15(20)14(13)10(2)18-9)8-11-3-5-12(16)6-4-11/h3-7,18H,8H2,1-2H3
InChIKeyQDUBGWQHAGMBFR-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.04
Rot. Bonds2

About 3-[(4-chlorophenyl)methyl]-5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazin-4-one

3-[(4-chlorophenyl)methyl]-5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 135520944) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazin-4-one
PubChem CID135520944
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name3-[(4-chlorophenyl)methyl]-5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazin-4-one
SMILESCc1[nH]c(C)c2c(=O)n(Cc3ccc(Cl)cc3)ncc12
InChIInChI=1S/C15H14ClN3O/c1-9-13-7-17-19(15(20)14(13)10(2)18-9)8-11-3-5-12(16)6-4-11/h3-7,18H,8H2,1-2H3
InChIKeyQDUBGWQHAGMBFR-UHFFFAOYSA-N
XLogP3.04
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazin-4-one (CID 135520944) is 3-[(4-chlorophenyl)methyl]-5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazin-4-one is Cc1[nH]c(C)c2c(=O)n(Cc3ccc(Cl)cc3)ncc12.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is QDUBGWQHAGMBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O/c1-9-13-7-17-19(15(20)14(13)10(2)18-9)8-11-3-5-12(16)6-4-11/h3-7,18H,8H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazin-4-one?
3-[(4-chlorophenyl)methyl]-5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 287.75 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 135520944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).