N-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylphenyl)phthalazin-1-amine

C29H23N7O — CID 24855973

IUPACN-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylphenyl)phthalazin-1-amine
SMILESCc1ccc(-c2nnc(Nc3ccc(Oc4ncccc4-c4cn[nH]c4N)cc3)c3ccccc23)cc1
InChIInChI=1S/C29H23N7O/c1-18-8-10-19(11-9-18)26-22-5-2-3-6-23(22)28(36-34-26)33-20-12-14-21(15-13-20)37-29-24(7-4-16-31-29)25-17-32-35-27(25)30/h2-17H,1H3,(H,33,36)(H3,30,32,35)
InChIKeyIARKBTSLUXXRLP-UHFFFAOYSA-N
MW485.55 g/mol
LogP6.51
Rot. Bonds6

About N-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylphenyl)phthalazin-1-amine

N-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylphenyl)phthalazin-1-amine (PubChem CID 24855973) has the molecular formula C29H23N7O and a molecular weight of 485.55 g/mol. Its IUPAC name is N-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylphenyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylphenyl)phthalazin-1-amine
PubChem CID24855973
Molecular FormulaC29H23N7O
Molecular Weight485.55 g/mol
Exact Mass485.20
IUPAC NameN-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylphenyl)phthalazin-1-amine
SMILESCc1ccc(-c2nnc(Nc3ccc(Oc4ncccc4-c4cn[nH]c4N)cc3)c3ccccc23)cc1
InChIInChI=1S/C29H23N7O/c1-18-8-10-19(11-9-18)26-22-5-2-3-6-23(22)28(36-34-26)33-20-12-14-21(15-13-20)37-29-24(7-4-16-31-29)25-17-32-35-27(25)30/h2-17H,1H3,(H,33,36)(H3,30,32,35)
InChIKeyIARKBTSLUXXRLP-UHFFFAOYSA-N
XLogP6.51
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylphenyl)phthalazin-1-amine?
The IUPAC name of N-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylphenyl)phthalazin-1-amine (CID 24855973) is N-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylphenyl)phthalazin-1-amine.
What is the SMILES notation for N-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylphenyl)phthalazin-1-amine?
The canonical SMILES for N-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylphenyl)phthalazin-1-amine is Cc1ccc(-c2nnc(Nc3ccc(Oc4ncccc4-c4cn[nH]c4N)cc3)c3ccccc23)cc1.
What is the InChIKey of N-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylphenyl)phthalazin-1-amine?
The InChIKey is IARKBTSLUXXRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N7O/c1-18-8-10-19(11-9-18)26-22-5-2-3-6-23(22)28(36-34-26)33-20-12-14-21(15-13-20)37-29-24(7-4-16-31-29)25-17-32-35-27(25)30/h2-17H,1H3,(H,33,36)(H3,30,32,35).
What are the key properties of N-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylphenyl)phthalazin-1-amine?
N-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylphenyl)phthalazin-1-amine has a molecular weight of 485.55 g/mol, XLogP of 6.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylphenyl)phthalazin-1-amine is sourced from PubChem (CID 24855973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).