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

C25H27ClN5O4+ — CID 15604672

IUPACazanium;N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;pentanedioic acid
SMILESClc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1.O=C(O)CCCC(=O)O.[NH4+]
InChIInChI=1S/C20H15ClN4.C5H8O4.H3N/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;6-4(7)2-1-3-5(8)9;/h1-12H,13H2,(H,23,25);1-3H2,(H,6,7)(H,8,9);1H3/p+1
InChIKeyOFNDCMHCVINQDY-UHFFFAOYSA-O
MW496.98 g/mol
LogP5.71
Rot. Bonds8

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

azanium;N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;pentanedioic acid (PubChem CID 15604672) has the molecular formula C25H27ClN5O4+ and a molecular weight of 496.98 g/mol. Its IUPAC name is azanium;N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;pentanedioic acid.

Molecular Properties

Compound Nameazanium;N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;pentanedioic acid
PubChem CID15604672
Molecular FormulaC25H27ClN5O4+
Molecular Weight496.98 g/mol
Exact Mass496.17
IUPAC Nameazanium;N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;pentanedioic acid
SMILESClc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1.O=C(O)CCCC(=O)O.[NH4+]
InChIInChI=1S/C20H15ClN4.C5H8O4.H3N/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;6-4(7)2-1-3-5(8)9;/h1-12H,13H2,(H,23,25);1-3H2,(H,6,7)(H,8,9);1H3/p+1
InChIKeyOFNDCMHCVINQDY-UHFFFAOYSA-O
XLogP5.71
TPSA161.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.98
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methane
CID 159919598
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methanesulfonic acid
CID 71584923
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
1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine
CID 6419378
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;hydrochloride
CID 22741956
[1-[4-(4-chloroanilino)phthalazin-1-yl]-3-pyridin-4-ylpropyl] benzoate
CID 90960746
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
4-hydroxy-N-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]benzamide
CID 174484534
N-(4-fluorophenyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine
CID 53298155

Frequently Asked Questions

What is the IUPAC name of azanium;N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;pentanedioic acid?
The IUPAC name of azanium;N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;pentanedioic acid (CID 15604672) is azanium;N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;pentanedioic acid.
What is the SMILES notation for azanium;N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;pentanedioic acid?
The canonical SMILES for azanium;N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;pentanedioic acid is Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1.O=C(O)CCCC(=O)O.[NH4+].
What is the InChIKey of azanium;N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;pentanedioic acid?
The InChIKey is OFNDCMHCVINQDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H15ClN4.C5H8O4.H3N/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;6-4(7)2-1-3-5(8)9;/h1-12H,13H2,(H,23,25);1-3H2,(H,6,7)(H,8,9);1H3/p+1.
What are the key properties of azanium;N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;pentanedioic acid?
azanium;N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;pentanedioic acid has a molecular weight of 496.98 g/mol, XLogP of 5.71, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;pentanedioic acid is sourced from PubChem (CID 15604672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).