5-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

C20H18N6O2 — CID 171631002

IUPAC5-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCn1nc(C(=O)N2CCN(c3cncc(C#N)c3)CC2)c2ccccc2c1=O
InChIInChI=1S/C20H18N6O2/c1-24-19(27)17-5-3-2-4-16(17)18(23-24)20(28)26-8-6-25(7-9-26)15-10-14(11-21)12-22-13-15/h2-5,10,12-13H,6-9H2,1H3
InChIKeyWGCVTEWIPKNZHB-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.16
Rot. Bonds2

About 5-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

5-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 171631002) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 5-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID171631002
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name5-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCn1nc(C(=O)N2CCN(c3cncc(C#N)c3)CC2)c2ccccc2c1=O
InChIInChI=1S/C20H18N6O2/c1-24-19(27)17-5-3-2-4-16(17)18(23-24)20(28)26-8-6-25(7-9-26)15-10-14(11-21)12-22-13-15/h2-5,10,12-13H,6-9H2,1H3
InChIKeyWGCVTEWIPKNZHB-UHFFFAOYSA-N
XLogP1.16
TPSA95.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile (CID 171631002) is 5-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile is Cn1nc(C(=O)N2CCN(c3cncc(C#N)c3)CC2)c2ccccc2c1=O.
What is the InChIKey of 5-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is WGCVTEWIPKNZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-24-19(27)17-5-3-2-4-16(17)18(23-24)20(28)26-8-6-25(7-9-26)15-10-14(11-21)12-22-13-15/h2-5,10,12-13H,6-9H2,1H3.
What are the key properties of 5-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile?
5-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 374.40 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 171631002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).