3-[[4-(3-cyclopropylphenyl)phthalazin-1-yl]amino]phenol

C23H19N3O — CID 169230489

IUPAC3-[[4-(3-cyclopropylphenyl)phthalazin-1-yl]amino]phenol
SMILESOc1cccc(Nc2nnc(-c3cccc(C4CC4)c3)c3ccccc23)c1
InChIInChI=1S/C23H19N3O/c27-19-8-4-7-18(14-19)24-23-21-10-2-1-9-20(21)22(25-26-23)17-6-3-5-16(13-17)15-11-12-15/h1-10,13-15,27H,11-12H2,(H,24,26)
InChIKeyCBOKUQQALSJAIG-UHFFFAOYSA-N
MW353.43 g/mol
LogP5.62
Rot. Bonds4

About 3-[[4-(3-cyclopropylphenyl)phthalazin-1-yl]amino]phenol

3-[[4-(3-cyclopropylphenyl)phthalazin-1-yl]amino]phenol (PubChem CID 169230489) has the molecular formula C23H19N3O and a molecular weight of 353.43 g/mol. Its IUPAC name is 3-[[4-(3-cyclopropylphenyl)phthalazin-1-yl]amino]phenol.

Molecular Properties

Compound Name3-[[4-(3-cyclopropylphenyl)phthalazin-1-yl]amino]phenol
PubChem CID169230489
Molecular FormulaC23H19N3O
Molecular Weight353.43 g/mol
Exact Mass353.15
IUPAC Name3-[[4-(3-cyclopropylphenyl)phthalazin-1-yl]amino]phenol
SMILESOc1cccc(Nc2nnc(-c3cccc(C4CC4)c3)c3ccccc23)c1
InChIInChI=1S/C23H19N3O/c27-19-8-4-7-18(14-19)24-23-21-10-2-1-9-20(21)22(25-26-23)17-6-3-5-16(13-17)15-11-12-15/h1-10,13-15,27H,11-12H2,(H,24,26)
InChIKeyCBOKUQQALSJAIG-UHFFFAOYSA-N
XLogP5.62
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.43
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-cyclopropylphenyl)phthalazin-1-yl]amino]phenol?
The IUPAC name of 3-[[4-(3-cyclopropylphenyl)phthalazin-1-yl]amino]phenol (CID 169230489) is 3-[[4-(3-cyclopropylphenyl)phthalazin-1-yl]amino]phenol.
What is the SMILES notation for 3-[[4-(3-cyclopropylphenyl)phthalazin-1-yl]amino]phenol?
The canonical SMILES for 3-[[4-(3-cyclopropylphenyl)phthalazin-1-yl]amino]phenol is Oc1cccc(Nc2nnc(-c3cccc(C4CC4)c3)c3ccccc23)c1.
What is the InChIKey of 3-[[4-(3-cyclopropylphenyl)phthalazin-1-yl]amino]phenol?
The InChIKey is CBOKUQQALSJAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O/c27-19-8-4-7-18(14-19)24-23-21-10-2-1-9-20(21)22(25-26-23)17-6-3-5-16(13-17)15-11-12-15/h1-10,13-15,27H,11-12H2,(H,24,26).
What are the key properties of 3-[[4-(3-cyclopropylphenyl)phthalazin-1-yl]amino]phenol?
3-[[4-(3-cyclopropylphenyl)phthalazin-1-yl]amino]phenol has a molecular weight of 353.43 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-cyclopropylphenyl)phthalazin-1-yl]amino]phenol is sourced from PubChem (CID 169230489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).