2-(4-chloro-2-fluorophenyl)-2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]acetonitrile

C23H14Cl2FN3O — CID 53384699

IUPAC2-(4-chloro-2-fluorophenyl)-2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]acetonitrile
SMILESN#CC(c1ccc(Cl)cc1F)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIInChI=1S/C23H14Cl2FN3O/c24-16-8-9-18(21(26)10-16)19(11-27)22-20(25)12-28-29(23(22)30)13-15-6-3-5-14-4-1-2-7-17(14)15/h1-10,12,19H,13H2
InChIKeyBLVLFAUCIRCENR-UHFFFAOYSA-N
MW438.29 g/mol
LogP5.55
Rot. Bonds4

About 2-(4-chloro-2-fluorophenyl)-2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]acetonitrile

2-(4-chloro-2-fluorophenyl)-2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]acetonitrile (PubChem CID 53384699) has the molecular formula C23H14Cl2FN3O and a molecular weight of 438.29 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]acetonitrile
PubChem CID53384699
Molecular FormulaC23H14Cl2FN3O
Molecular Weight438.29 g/mol
Exact Mass437.05
IUPAC Name2-(4-chloro-2-fluorophenyl)-2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]acetonitrile
SMILESN#CC(c1ccc(Cl)cc1F)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIInChI=1S/C23H14Cl2FN3O/c24-16-8-9-18(21(26)10-16)19(11-27)22-20(25)12-28-29(23(22)30)13-15-6-3-5-14-4-1-2-7-17(14)15/h1-10,12,19H,13H2
InChIKeyBLVLFAUCIRCENR-UHFFFAOYSA-N
XLogP5.55
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.29
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]acetonitrile?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]acetonitrile (CID 53384699) is 2-(4-chloro-2-fluorophenyl)-2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]acetonitrile.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]acetonitrile?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]acetonitrile is N#CC(c1ccc(Cl)cc1F)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]acetonitrile?
The InChIKey is BLVLFAUCIRCENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2FN3O/c24-16-8-9-18(21(26)10-16)19(11-27)22-20(25)12-28-29(23(22)30)13-15-6-3-5-14-4-1-2-7-17(14)15/h1-10,12,19H,13H2.
What are the key properties of 2-(4-chloro-2-fluorophenyl)-2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]acetonitrile?
2-(4-chloro-2-fluorophenyl)-2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]acetonitrile has a molecular weight of 438.29 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]acetonitrile is sourced from PubChem (CID 53384699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).