(4E)-4-[(3-chloro-5-methylphenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide

C19H21ClN4O — CID 66884160

IUPAC(4E)-4-[(3-chloro-5-methylphenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide
SMILESCc1cc(Cl)cc(/C=C2\CCN(C(=O)Nc3cccnn3)CC2C)c1
InChIInChI=1S/C19H21ClN4O/c1-13-8-15(11-17(20)9-13)10-16-5-7-24(12-14(16)2)19(25)22-18-4-3-6-21-23-18/h3-4,6,8-11,14H,5,7,12H2,1-2H3,(H,22,23,25)/b16-10+
InChIKeyUBWSATKAULKFNV-MHWRWJLKSA-N
MW356.86 g/mol
LogP4.40
Rot. Bonds2

About (4E)-4-[(3-chloro-5-methylphenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide

(4E)-4-[(3-chloro-5-methylphenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide (PubChem CID 66884160) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-5-methylphenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(3-chloro-5-methylphenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide
PubChem CID66884160
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name(4E)-4-[(3-chloro-5-methylphenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide
SMILESCc1cc(Cl)cc(/C=C2\CCN(C(=O)Nc3cccnn3)CC2C)c1
InChIInChI=1S/C19H21ClN4O/c1-13-8-15(11-17(20)9-13)10-16-5-7-24(12-14(16)2)19(25)22-18-4-3-6-21-23-18/h3-4,6,8-11,14H,5,7,12H2,1-2H3,(H,22,23,25)/b16-10+
InChIKeyUBWSATKAULKFNV-MHWRWJLKSA-N
XLogP4.40
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-5-methylphenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide?
The IUPAC name of (4E)-4-[(3-chloro-5-methylphenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide (CID 66884160) is (4E)-4-[(3-chloro-5-methylphenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide.
What is the SMILES notation for (4E)-4-[(3-chloro-5-methylphenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide?
The canonical SMILES for (4E)-4-[(3-chloro-5-methylphenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide is Cc1cc(Cl)cc(/C=C2\CCN(C(=O)Nc3cccnn3)CC2C)c1.
What is the InChIKey of (4E)-4-[(3-chloro-5-methylphenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide?
The InChIKey is UBWSATKAULKFNV-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H21ClN4O/c1-13-8-15(11-17(20)9-13)10-16-5-7-24(12-14(16)2)19(25)22-18-4-3-6-21-23-18/h3-4,6,8-11,14H,5,7,12H2,1-2H3,(H,22,23,25)/b16-10+.
What are the key properties of (4E)-4-[(3-chloro-5-methylphenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide?
(4E)-4-[(3-chloro-5-methylphenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide has a molecular weight of 356.86 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chloro-5-methylphenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide is sourced from PubChem (CID 66884160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).