1-(3-chlorophenyl)-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one

C15H14ClN3O2 — CID 129077124

IUPAC1-(3-chlorophenyl)-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one
SMILESCN/C=C(\C)C(=O)c1nn(-c2cccc(Cl)c2)ccc1=O
InChIInChI=1S/C15H14ClN3O2/c1-10(9-17-2)15(21)14-13(20)6-7-19(18-14)12-5-3-4-11(16)8-12/h3-9,17H,1-2H3/b10-9+
InChIKeyYGFAVPSSMCYQIL-MDZDMXLPSA-N
MW303.75 g/mol
LogP2.19
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one

1-(3-chlorophenyl)-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one (PubChem CID 129077124) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one
PubChem CID129077124
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name1-(3-chlorophenyl)-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one
SMILESCN/C=C(\C)C(=O)c1nn(-c2cccc(Cl)c2)ccc1=O
InChIInChI=1S/C15H14ClN3O2/c1-10(9-17-2)15(21)14-13(20)6-7-19(18-14)12-5-3-4-11(16)8-12/h3-9,17H,1-2H3/b10-9+
InChIKeyYGFAVPSSMCYQIL-MDZDMXLPSA-N
XLogP2.19
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[(E)-3-(methylamino)prop-2-enoyl]pyridazin-4-one
CID 58072484
3-[(E)-3-(methylamino)prop-2-enoyl]-1-(3-methylsulfanylphenyl)pyridazin-4-one
CID 121275227
1-(3-chlorophenyl)-N-(4-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 7692939
1-(2-chlorophenyl)-3-[(2E)-2-(methylaminomethylidene)pentanoyl]pyridazin-4-one
CID 129077070
2-[1-(3-chlorophenyl)pyrazol-3-yl]-N-methylethanamine
CID 116818134
methyl 1-(4-chlorophenyl)-4-oxopyridazine-3-carboxylate
CID 2764302
1-(3-chlorophenyl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-4-oxopyridazine-3-carboxamide
CID 40967435
ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 162639245
methyl 1-(3-ethoxyphenyl)-4-oxopyridazine-3-carboxylate
CID 63981532
1-(3-chloro-4-methylphenyl)-4-oxopyridazine-3-carboxylic acid
CID 18802040
1-(3-chlorophenyl)-N-[(1R)-1-pyridin-4-ylethyl]pyrazole-3-carboxamide
CID 94677135
4-tert-butyl-N-[1-(3-chlorophenyl)pyrazol-3-yl]benzamide
CID 46107035

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one?
The IUPAC name of 1-(3-chlorophenyl)-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one (CID 129077124) is 1-(3-chlorophenyl)-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one is CN/C=C(\C)C(=O)c1nn(-c2cccc(Cl)c2)ccc1=O.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one?
The InChIKey is YGFAVPSSMCYQIL-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c1-10(9-17-2)15(21)14-13(20)6-7-19(18-14)12-5-3-4-11(16)8-12/h3-9,17H,1-2H3/b10-9+.
What are the key properties of 1-(3-chlorophenyl)-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one?
1-(3-chlorophenyl)-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one has a molecular weight of 303.75 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one is sourced from PubChem (CID 129077124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).