3-chloro-5-[3-[[3-(5-methoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile

C23H16ClN5O2 — CID 70871473

IUPAC3-chloro-5-[3-[[3-(5-methoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile
SMILESCOc1cnc(-c2cccc(Cc3nn(-c4cc(Cl)cc(C#N)c4)ccc3=O)c2)nc1
InChIInChI=1S/C23H16ClN5O2/c1-31-20-13-26-23(27-14-20)17-4-2-3-15(7-17)10-21-22(30)5-6-29(28-21)19-9-16(12-25)8-18(24)11-19/h2-9,11,13-14H,10H2,1H3
InChIKeyVZCXTRNCDNYNCO-UHFFFAOYSA-N
MW429.87 g/mol
LogP3.81
Rot. Bonds5

About 3-chloro-5-[3-[[3-(5-methoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile

3-chloro-5-[3-[[3-(5-methoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile (PubChem CID 70871473) has the molecular formula C23H16ClN5O2 and a molecular weight of 429.87 g/mol. Its IUPAC name is 3-chloro-5-[3-[[3-(5-methoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[3-[[3-(5-methoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile
PubChem CID70871473
Molecular FormulaC23H16ClN5O2
Molecular Weight429.87 g/mol
Exact Mass429.10
IUPAC Name3-chloro-5-[3-[[3-(5-methoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile
SMILESCOc1cnc(-c2cccc(Cc3nn(-c4cc(Cl)cc(C#N)c4)ccc3=O)c2)nc1
InChIInChI=1S/C23H16ClN5O2/c1-31-20-13-26-23(27-14-20)17-4-2-3-15(7-17)10-21-22(30)5-6-29(28-21)19-9-16(12-25)8-18(24)11-19/h2-9,11,13-14H,10H2,1H3
InChIKeyVZCXTRNCDNYNCO-UHFFFAOYSA-N
XLogP3.81
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.87
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[3-[[3-(5-methoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-5-[3-[[3-(5-methoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile (CID 70871473) is 3-chloro-5-[3-[[3-(5-methoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[3-[[3-(5-methoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-5-[3-[[3-(5-methoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile is COc1cnc(-c2cccc(Cc3nn(-c4cc(Cl)cc(C#N)c4)ccc3=O)c2)nc1.
What is the InChIKey of 3-chloro-5-[3-[[3-(5-methoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile?
The InChIKey is VZCXTRNCDNYNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN5O2/c1-31-20-13-26-23(27-14-20)17-4-2-3-15(7-17)10-21-22(30)5-6-29(28-21)19-9-16(12-25)8-18(24)11-19/h2-9,11,13-14H,10H2,1H3.
What are the key properties of 3-chloro-5-[3-[[3-(5-methoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile?
3-chloro-5-[3-[[3-(5-methoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile has a molecular weight of 429.87 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-[[3-(5-methoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile is sourced from PubChem (CID 70871473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).