4-[(2-chloro-3-cyanophenyl)methyl]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide

C19H20ClN5O2 — CID 154662466

IUPAC4-[(2-chloro-3-cyanophenyl)methyl]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide
SMILESCn1nc(NC(=O)N2CCC(Cc3cccc(C#N)c3Cl)CC2)ccc1=O
InChIInChI=1S/C19H20ClN5O2/c1-24-17(26)6-5-16(23-24)22-19(27)25-9-7-13(8-10-25)11-14-3-2-4-15(12-21)18(14)20/h2-6,13H,7-11H2,1H3,(H,22,23,27)
InChIKeyBTIRUAZCLALZSZ-UHFFFAOYSA-N
MW385.86 g/mol
LogP2.79
Rot. Bonds3

About 4-[(2-chloro-3-cyanophenyl)methyl]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide

4-[(2-chloro-3-cyanophenyl)methyl]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide (PubChem CID 154662466) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is 4-[(2-chloro-3-cyanophenyl)methyl]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(2-chloro-3-cyanophenyl)methyl]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide
PubChem CID154662466
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name4-[(2-chloro-3-cyanophenyl)methyl]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide
SMILESCn1nc(NC(=O)N2CCC(Cc3cccc(C#N)c3Cl)CC2)ccc1=O
InChIInChI=1S/C19H20ClN5O2/c1-24-17(26)6-5-16(23-24)22-19(27)25-9-7-13(8-10-25)11-14-3-2-4-15(12-21)18(14)20/h2-6,13H,7-11H2,1H3,(H,22,23,27)
InChIKeyBTIRUAZCLALZSZ-UHFFFAOYSA-N
XLogP2.79
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-3-cyanophenyl)methyl]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[(2-chloro-3-cyanophenyl)methyl]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide (CID 154662466) is 4-[(2-chloro-3-cyanophenyl)methyl]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[(2-chloro-3-cyanophenyl)methyl]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[(2-chloro-3-cyanophenyl)methyl]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide is Cn1nc(NC(=O)N2CCC(Cc3cccc(C#N)c3Cl)CC2)ccc1=O.
What is the InChIKey of 4-[(2-chloro-3-cyanophenyl)methyl]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide?
The InChIKey is BTIRUAZCLALZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-24-17(26)6-5-16(23-24)22-19(27)25-9-7-13(8-10-25)11-14-3-2-4-15(12-21)18(14)20/h2-6,13H,7-11H2,1H3,(H,22,23,27).
What are the key properties of 4-[(2-chloro-3-cyanophenyl)methyl]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide?
4-[(2-chloro-3-cyanophenyl)methyl]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide has a molecular weight of 385.86 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-3-cyanophenyl)methyl]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 154662466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).