1-chloro-4-[(4-methoxyphenyl)methylamino]phthalazine-6-carbonitrile

C17H13ClN4O — CID 10592106

IUPAC1-chloro-4-[(4-methoxyphenyl)methylamino]phthalazine-6-carbonitrile
SMILESCOc1ccc(CNc2nnc(Cl)c3ccc(C#N)cc23)cc1
InChIInChI=1S/C17H13ClN4O/c1-23-13-5-2-11(3-6-13)10-20-17-15-8-12(9-19)4-7-14(15)16(18)21-22-17/h2-8H,10H2,1H3,(H,20,22)
InChIKeyUMNZRHWNVDPWAD-UHFFFAOYSA-N
MW324.77 g/mol
LogP3.78
Rot. Bonds4

About 1-chloro-4-[(4-methoxyphenyl)methylamino]phthalazine-6-carbonitrile

1-chloro-4-[(4-methoxyphenyl)methylamino]phthalazine-6-carbonitrile (PubChem CID 10592106) has the molecular formula C17H13ClN4O and a molecular weight of 324.77 g/mol. Its IUPAC name is 1-chloro-4-[(4-methoxyphenyl)methylamino]phthalazine-6-carbonitrile.

Molecular Properties

Compound Name1-chloro-4-[(4-methoxyphenyl)methylamino]phthalazine-6-carbonitrile
PubChem CID10592106
Molecular FormulaC17H13ClN4O
Molecular Weight324.77 g/mol
Exact Mass324.08
IUPAC Name1-chloro-4-[(4-methoxyphenyl)methylamino]phthalazine-6-carbonitrile
SMILESCOc1ccc(CNc2nnc(Cl)c3ccc(C#N)cc23)cc1
InChIInChI=1S/C17H13ClN4O/c1-23-13-5-2-11(3-6-13)10-20-17-15-8-12(9-19)4-7-14(15)16(18)21-22-17/h2-8H,10H2,1H3,(H,20,22)
InChIKeyUMNZRHWNVDPWAD-UHFFFAOYSA-N
XLogP3.78
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(4-methoxyphenyl)methylamino]phthalazine-6-carbonitrile?
The IUPAC name of 1-chloro-4-[(4-methoxyphenyl)methylamino]phthalazine-6-carbonitrile (CID 10592106) is 1-chloro-4-[(4-methoxyphenyl)methylamino]phthalazine-6-carbonitrile.
What is the SMILES notation for 1-chloro-4-[(4-methoxyphenyl)methylamino]phthalazine-6-carbonitrile?
The canonical SMILES for 1-chloro-4-[(4-methoxyphenyl)methylamino]phthalazine-6-carbonitrile is COc1ccc(CNc2nnc(Cl)c3ccc(C#N)cc23)cc1.
What is the InChIKey of 1-chloro-4-[(4-methoxyphenyl)methylamino]phthalazine-6-carbonitrile?
The InChIKey is UMNZRHWNVDPWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O/c1-23-13-5-2-11(3-6-13)10-20-17-15-8-12(9-19)4-7-14(15)16(18)21-22-17/h2-8H,10H2,1H3,(H,20,22).
What are the key properties of 1-chloro-4-[(4-methoxyphenyl)methylamino]phthalazine-6-carbonitrile?
1-chloro-4-[(4-methoxyphenyl)methylamino]phthalazine-6-carbonitrile has a molecular weight of 324.77 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(4-methoxyphenyl)methylamino]phthalazine-6-carbonitrile is sourced from PubChem (CID 10592106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).