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

C28H20ClN7O — CID 66731732

IUPACN-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-chlorophenyl)phthalazin-1-amine
SMILESNc1[nH]ncc1-c1cccnc1Oc1ccc(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H20ClN7O/c29-18-9-7-17(8-10-18)25-21-4-1-2-5-22(21)27(36-34-25)33-19-11-13-20(14-12-19)37-28-23(6-3-15-31-28)24-16-32-35-26(24)30/h1-16H,(H,33,36)(H3,30,32,35)
InChIKeyCYYWDLRUGAYMTA-UHFFFAOYSA-N
MW505.97 g/mol
LogP6.85
Rot. Bonds6

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

N-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-chlorophenyl)phthalazin-1-amine (PubChem CID 66731732) has the molecular formula C28H20ClN7O and a molecular weight of 505.97 g/mol. Its IUPAC name is N-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-chlorophenyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-chlorophenyl)phthalazin-1-amine
PubChem CID66731732
Molecular FormulaC28H20ClN7O
Molecular Weight505.97 g/mol
Exact Mass505.14
IUPAC NameN-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-chlorophenyl)phthalazin-1-amine
SMILESNc1[nH]ncc1-c1cccnc1Oc1ccc(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H20ClN7O/c29-18-9-7-17(8-10-18)25-21-4-1-2-5-22(21)27(36-34-25)33-19-11-13-20(14-12-19)37-28-23(6-3-15-31-28)24-16-32-35-26(24)30/h1-16H,(H,33,36)(H3,30,32,35)
InChIKeyCYYWDLRUGAYMTA-UHFFFAOYSA-N
XLogP6.85
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.97
LogP ≤ 56.85
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-chlorophenyl)phthalazin-1-amine?
The IUPAC name of N-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-chlorophenyl)phthalazin-1-amine (CID 66731732) is N-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-chlorophenyl)phthalazin-1-amine.
What is the SMILES notation for N-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-chlorophenyl)phthalazin-1-amine?
The canonical SMILES for N-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-chlorophenyl)phthalazin-1-amine is Nc1[nH]ncc1-c1cccnc1Oc1ccc(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)cc1.
What is the InChIKey of N-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-chlorophenyl)phthalazin-1-amine?
The InChIKey is CYYWDLRUGAYMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN7O/c29-18-9-7-17(8-10-18)25-21-4-1-2-5-22(21)27(36-34-25)33-19-11-13-20(14-12-19)37-28-23(6-3-15-31-28)24-16-32-35-26(24)30/h1-16H,(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-chlorophenyl)phthalazin-1-amine?
N-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-chlorophenyl)phthalazin-1-amine has a molecular weight of 505.97 g/mol, XLogP of 6.85, 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-chlorophenyl)phthalazin-1-amine is sourced from PubChem (CID 66731732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).