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

C20H16N4O — CID 6419391

IUPAC3-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol
SMILESOc1cccc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIInChI=1S/C20H16N4O/c25-16-5-3-4-15(13-16)22-20-18-7-2-1-6-17(18)19(23-24-20)12-14-8-10-21-11-9-14/h1-11,13,25H,12H2,(H,22,24)
InChIKeyZSNZPFYMIVNIMW-UHFFFAOYSA-N
MW328.38 g/mol
LogP4.06
Rot. Bonds4

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

3-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol (PubChem CID 6419391) has the molecular formula C20H16N4O and a molecular weight of 328.38 g/mol. Its IUPAC name is 3-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol.

Molecular Properties

Compound Name3-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol
PubChem CID6419391
Molecular FormulaC20H16N4O
Molecular Weight328.38 g/mol
Exact Mass328.13
IUPAC Name3-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol
SMILESOc1cccc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIInChI=1S/C20H16N4O/c25-16-5-3-4-15(13-16)22-20-18-7-2-1-6-17(18)19(23-24-20)12-14-8-10-21-11-9-14/h1-11,13,25H,12H2,(H,22,24)
InChIKeyZSNZPFYMIVNIMW-UHFFFAOYSA-N
XLogP4.06
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol?
The IUPAC name of 3-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol (CID 6419391) is 3-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol.
What is the SMILES notation for 3-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol?
The canonical SMILES for 3-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol is Oc1cccc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1.
What is the InChIKey of 3-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol?
The InChIKey is ZSNZPFYMIVNIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O/c25-16-5-3-4-15(13-16)22-20-18-7-2-1-6-17(18)19(23-24-20)12-14-8-10-21-11-9-14/h1-11,13,25H,12H2,(H,22,24).
What are the key properties of 3-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol?
3-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol has a molecular weight of 328.38 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol is sourced from PubChem (CID 6419391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).