N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methanesulfonic acid

C21H19ClN4O3S — CID 71584923

IUPACN-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methanesulfonic acid
SMILESCS(=O)(=O)O.Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIInChI=1S/C20H15ClN4.CH4O3S/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14;1-5(2,3)4/h1-12H,13H2,(H,23,25);1H3,(H,2,3,4)
InChIKeyYDWDLHUGMPTBKF-UHFFFAOYSA-N
MW442.93 g/mol
LogP4.52
Rot. Bonds4

About N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methanesulfonic acid

N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methanesulfonic acid (PubChem CID 71584923) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methanesulfonic acid.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methanesulfonic acid
PubChem CID71584923
Molecular FormulaC21H19ClN4O3S
Molecular Weight442.93 g/mol
Exact Mass442.09
IUPAC NameN-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methanesulfonic acid
SMILESCS(=O)(=O)O.Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIInChI=1S/C20H15ClN4.CH4O3S/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14;1-5(2,3)4/h1-12H,13H2,(H,23,25);1H3,(H,2,3,4)
InChIKeyYDWDLHUGMPTBKF-UHFFFAOYSA-N
XLogP4.52
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methane
CID 159919598
azanium;N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;pentanedioic acid
CID 15604672
N-[4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenyl]acetamide
CID 22741957
N-[4-(4-chloroanilino)-1-(pyridin-4-ylmethyl)phthalazin-6-yl]acetamide
CID 22741999
N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;ethane
CID 91595451
N-(4-chlorophenyl)-8-methyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 102369950
1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine
CID 6419378
1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine;hydrochloride
CID 22741956
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 11158415
N-(4-fluorophenyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine
CID 53298155
4-hydroxy-N-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]benzamide
CID 174484534
[1-[4-(4-chloroanilino)phthalazin-1-yl]-3-pyridin-4-ylpropyl] benzoate
CID 90960746

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methanesulfonic acid?
The IUPAC name of N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methanesulfonic acid (CID 71584923) is N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methanesulfonic acid.
What is the SMILES notation for N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methanesulfonic acid?
The canonical SMILES for N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methanesulfonic acid is CS(=O)(=O)O.Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methanesulfonic acid?
The InChIKey is YDWDLHUGMPTBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4.CH4O3S/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14;1-5(2,3)4/h1-12H,13H2,(H,23,25);1H3,(H,2,3,4).
What are the key properties of N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methanesulfonic acid?
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methanesulfonic acid has a molecular weight of 442.93 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methanesulfonic acid is sourced from PubChem (CID 71584923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).