(E)-3-[6-(4-chlorophenyl)-2-ethyl-3-oxopyridazin-4-yl]prop-2-enoic acid

C15H13ClN2O3 — CID 82444948

IUPAC(E)-3-[6-(4-chlorophenyl)-2-ethyl-3-oxopyridazin-4-yl]prop-2-enoic acid
SMILESCCn1nc(-c2ccc(Cl)cc2)cc(/C=C/C(=O)O)c1=O
InChIInChI=1S/C15H13ClN2O3/c1-2-18-15(21)11(5-8-14(19)20)9-13(17-18)10-3-6-12(16)7-4-10/h3-9H,2H2,1H3,(H,19,20)/b8-5+
InChIKeyCCLOWLQCZGHHBT-VMPITWQZSA-N
MW304.73 g/mol
LogP2.68
Rot. Bonds4

About (E)-3-[6-(4-chlorophenyl)-2-ethyl-3-oxopyridazin-4-yl]prop-2-enoic acid

(E)-3-[6-(4-chlorophenyl)-2-ethyl-3-oxopyridazin-4-yl]prop-2-enoic acid (PubChem CID 82444948) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is (E)-3-[6-(4-chlorophenyl)-2-ethyl-3-oxopyridazin-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(4-chlorophenyl)-2-ethyl-3-oxopyridazin-4-yl]prop-2-enoic acid
PubChem CID82444948
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name(E)-3-[6-(4-chlorophenyl)-2-ethyl-3-oxopyridazin-4-yl]prop-2-enoic acid
SMILESCCn1nc(-c2ccc(Cl)cc2)cc(/C=C/C(=O)O)c1=O
InChIInChI=1S/C15H13ClN2O3/c1-2-18-15(21)11(5-8-14(19)20)9-13(17-18)10-3-6-12(16)7-4-10/h3-9H,2H2,1H3,(H,19,20)/b8-5+
InChIKeyCCLOWLQCZGHHBT-VMPITWQZSA-N
XLogP2.68
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]-N-methylacetamide
CID 4422323
[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]acetic acid
CID 4054537
N-butyl-3-[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]propanamide
CID 5046316
Methyl (3-(4-chlorophenyl)-6-oxo-1(6H)-pyridazinyl)acetate
CID 40488795
Ethyl 2-[3-(4-chlorophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetate
CID 774061
6-(4-Chlorophenyl)-2-prop-2-ynyl-pyridazin-3-one
CID 45520012
3(2H)-Pyridazinone, 6-(p-chlorophenyl)-2-(2-dimethylaminoethyl)-4-methyl-, hydrochloride
CID 207162
Ethyl 2-[3-(4-chlorophenyl)-6-oxo-pyridazin-1-yl]propanoate
CID 44006049
2-Allyl-6-(4-chlorophenyl)pyridazin-3(2H)-one
CID 45520011
2-[3-(4-Chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid
CID 4134504
Methyl 2-(3-(4-chlorophenyl)-6-oxo-1(6H)-pyridazinyl)propanoate
CID 44006047
Isopropyl (3-(4-chlorophenyl)-6-oxo-1(6H)-pyridazinyl)acetate
CID 49654412

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(4-chlorophenyl)-2-ethyl-3-oxopyridazin-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(4-chlorophenyl)-2-ethyl-3-oxopyridazin-4-yl]prop-2-enoic acid (CID 82444948) is (E)-3-[6-(4-chlorophenyl)-2-ethyl-3-oxopyridazin-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(4-chlorophenyl)-2-ethyl-3-oxopyridazin-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(4-chlorophenyl)-2-ethyl-3-oxopyridazin-4-yl]prop-2-enoic acid is CCn1nc(-c2ccc(Cl)cc2)cc(/C=C/C(=O)O)c1=O.
What is the InChIKey of (E)-3-[6-(4-chlorophenyl)-2-ethyl-3-oxopyridazin-4-yl]prop-2-enoic acid?
The InChIKey is CCLOWLQCZGHHBT-VMPITWQZSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c1-2-18-15(21)11(5-8-14(19)20)9-13(17-18)10-3-6-12(16)7-4-10/h3-9H,2H2,1H3,(H,19,20)/b8-5+.
What are the key properties of (E)-3-[6-(4-chlorophenyl)-2-ethyl-3-oxopyridazin-4-yl]prop-2-enoic acid?
(E)-3-[6-(4-chlorophenyl)-2-ethyl-3-oxopyridazin-4-yl]prop-2-enoic acid has a molecular weight of 304.73 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(4-chlorophenyl)-2-ethyl-3-oxopyridazin-4-yl]prop-2-enoic acid is sourced from PubChem (CID 82444948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).