N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide

C22H16Cl2N4O2 — CID 60610103

IUPACN-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N(Cc1ccc(Cl)c(Cl)c1)Cc1ccccn1
InChIInChI=1S/C22H16Cl2N4O2/c23-18-9-8-14(11-19(18)24)12-28(13-15-5-3-4-10-25-15)22(30)20-16-6-1-2-7-17(16)21(29)27-26-20/h1-11H,12-13H2,(H,27,29)
InChIKeyWWZKDTUCXPWRIU-UHFFFAOYSA-N
MW439.30 g/mol
LogP4.47
Rot. Bonds5

About N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide

N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide (PubChem CID 60610103) has the molecular formula C22H16Cl2N4O2 and a molecular weight of 439.30 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide
PubChem CID60610103
Molecular FormulaC22H16Cl2N4O2
Molecular Weight439.30 g/mol
Exact Mass438.07
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N(Cc1ccc(Cl)c(Cl)c1)Cc1ccccn1
InChIInChI=1S/C22H16Cl2N4O2/c23-18-9-8-14(11-19(18)24)12-28(13-15-5-3-4-10-25-15)22(30)20-16-6-1-2-7-17(16)21(29)27-26-20/h1-11H,12-13H2,(H,27,29)
InChIKeyWWZKDTUCXPWRIU-UHFFFAOYSA-N
XLogP4.47
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dichloro-N'-[(1E)-1-pyridin-2-ylethylidene]benzohydrazide
CID 5335613
(3,4-Dichlorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10835365
4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide
CID 2114581
3-benzyl-4-oxo-N-[(E)-pyridin-4-ylmethylideneamino]phthalazine-1-carboxamide
CID 6904232
3,4-dichloro-N'-(3-pyridinylmethylene)benzohydrazide
CID 5335707
[4-[[(4-Chloro-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 10669405
(3,4-Dichlorophenyl)-[4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-yl]methanone
CID 10691033
(3,4-Dichlorophenyl)-[4-fluoro-4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-yl]methanone
CID 11795026
[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-phenylmethanone
CID 14885626
N-[(E)-1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]pyridine-4-carboxamide
CID 40568250
3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-pyridin-3-ylpropanamide
CID 1888903
4-oxo-3-propyl-N-(pyridin-2-ylmethyl)phthalazine-1-carboxamide
CID 2092318

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide (CID 60610103) is N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide is O=C(c1n[nH]c(=O)c2ccccc12)N(Cc1ccc(Cl)c(Cl)c1)Cc1ccccn1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide?
The InChIKey is WWZKDTUCXPWRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O2/c23-18-9-8-14(11-19(18)24)12-28(13-15-5-3-4-10-25-15)22(30)20-16-6-1-2-7-17(16)21(29)27-26-20/h1-11H,12-13H2,(H,27,29).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide has a molecular weight of 439.30 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 60610103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).