(E)-3-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]prop-2-enamide

C24H19ClN4O2 — CID 121049128

IUPAC(E)-3-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCc1nn(Cc2ccccn2)c(=O)c2ccccc12
InChIInChI=1S/C24H19ClN4O2/c25-21-11-4-1-7-17(21)12-13-23(30)27-15-22-19-9-2-3-10-20(19)24(31)29(28-22)16-18-8-5-6-14-26-18/h1-14H,15-16H2,(H,27,30)/b13-12+
InChIKeyUSWQWIBTFDGONV-OUKQBFOZSA-N
MW430.90 g/mol
LogP3.82
Rot. Bonds6

About (E)-3-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]prop-2-enamide (PubChem CID 121049128) has the molecular formula C24H19ClN4O2 and a molecular weight of 430.90 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]prop-2-enamide
PubChem CID121049128
Molecular FormulaC24H19ClN4O2
Molecular Weight430.90 g/mol
Exact Mass430.12
IUPAC Name(E)-3-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCc1nn(Cc2ccccn2)c(=O)c2ccccc12
InChIInChI=1S/C24H19ClN4O2/c25-21-11-4-1-7-17(21)12-13-23(30)27-15-22-19-9-2-3-10-20(19)24(31)29(28-22)16-18-8-5-6-14-26-18/h1-14H,15-16H2,(H,27,30)/b13-12+
InChIKeyUSWQWIBTFDGONV-OUKQBFOZSA-N
XLogP3.82
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 53.82
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

2-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049320
5-chloro-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]thiophene-2-carboxamide
CID 121049360
1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea
CID 121049412
1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049375
ethyl N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]carbamate
CID 121049296
2-benzoyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049142
2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049267
2-(4-chlorophenoxy)-2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]propanamide
CID 121049255
N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 121049286
N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide
CID 121049138
5-oxo-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1-phenylpyrrolidine-3-carboxamide
CID 121049298
N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1,3-benzothiazole-2-carboxamide
CID 121049327

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]prop-2-enamide (CID 121049128) is (E)-3-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)NCc1nn(Cc2ccccn2)c(=O)c2ccccc12.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]prop-2-enamide?
The InChIKey is USWQWIBTFDGONV-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H19ClN4O2/c25-21-11-4-1-7-17(21)12-13-23(30)27-15-22-19-9-2-3-10-20(19)24(31)29(28-22)16-18-8-5-6-14-26-18/h1-14H,15-16H2,(H,27,30)/b13-12+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]prop-2-enamide has a molecular weight of 430.90 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]prop-2-enamide is sourced from PubChem (CID 121049128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).