2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxamide

C21H18ClN3O3 — CID 22452186

IUPAC2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxamide
SMILESCOc1ccc(-c2cc(C(N)=O)c(=O)n(C/C=C/c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H18ClN3O3/c1-28-17-10-6-15(7-11-17)19-13-18(20(23)26)21(27)25(24-19)12-2-3-14-4-8-16(22)9-5-14/h2-11,13H,12H2,1H3,(H2,23,26)/b3-2+
InChIKeyNUNRCEPCCJWUAW-NSCUHMNNSA-N
MW395.85 g/mol
LogP3.38
Rot. Bonds6

About 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxamide

2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 22452186) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound Name2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxamide
PubChem CID22452186
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxamide
SMILESCOc1ccc(-c2cc(C(N)=O)c(=O)n(C/C=C/c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H18ClN3O3/c1-28-17-10-6-15(7-11-17)19-13-18(20(23)26)21(27)25(24-19)12-2-3-14-4-8-16(22)9-5-14/h2-11,13H,12H2,1H3,(H2,23,26)/b3-2+
InChIKeyNUNRCEPCCJWUAW-NSCUHMNNSA-N
XLogP3.38
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-(4-methoxyphenyl)-3-oxo-2-[(E)-3-phenylprop-2-enyl]pyridazine-4-carboxylate
CID 22452273
propan-2-yl N-[2-[3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazin-4-yl]carbamate
CID 54506477
6-(3-chloro-4-fluorophenyl)-3-oxo-2-(3-phenylprop-2-enyl)pyridazine-4-carboxamide
CID 54553649
methyl 2-ethyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate
CID 15453538
2-(cyanomethyl)-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid
CID 100785199
4-(4-methoxyphenyl)-2-[3-(4-methylphenyl)prop-2-enyl]pyridazin-3-one
CID 68849569
4-acetyl-2-(2-methoxyethyl)-6-(4-methoxyphenyl)pyridazin-3-one
CID 82447655
2-[3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyridazin-3-one
CID 67213400
1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 22308209
[2-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 46080290
2-[3,5-bis(4-methoxyphenyl)pyrazol-1-yl]acetic acid
CID 86762670
2-(carboxymethyl)-6-(4-chlorophenyl)-3-oxopyridazine-4-carboxylic acid
CID 10244792

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxamide?
The IUPAC name of 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxamide (CID 22452186) is 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxamide?
The canonical SMILES for 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxamide is COc1ccc(-c2cc(C(N)=O)c(=O)n(C/C=C/c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxamide?
The InChIKey is NUNRCEPCCJWUAW-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-28-17-10-6-15(7-11-17)19-13-18(20(23)26)21(27)25(24-19)12-2-3-14-4-8-16(22)9-5-14/h2-11,13H,12H2,1H3,(H2,23,26)/b3-2+.
What are the key properties of 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxamide?
2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 395.85 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 22452186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).