2-chloro-5-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol

C20H15ClN4O — CID 22741987

IUPAC2-chloro-5-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol
SMILESOc1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)ccc1Cl
InChIInChI=1S/C20H15ClN4O/c21-17-6-5-14(12-19(17)26)23-20-16-4-2-1-3-15(16)18(24-25-20)11-13-7-9-22-10-8-13/h1-10,12,26H,11H2,(H,23,25)
InChIKeyGZYARQDJKWPGMA-UHFFFAOYSA-N
MW362.82 g/mol
LogP4.72
Rot. Bonds4

About 2-chloro-5-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol

2-chloro-5-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol (PubChem CID 22741987) has the molecular formula C20H15ClN4O and a molecular weight of 362.82 g/mol. Its IUPAC name is 2-chloro-5-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol.

Molecular Properties

Compound Name2-chloro-5-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol
PubChem CID22741987
Molecular FormulaC20H15ClN4O
Molecular Weight362.82 g/mol
Exact Mass362.09
IUPAC Name2-chloro-5-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol
SMILESOc1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)ccc1Cl
InChIInChI=1S/C20H15ClN4O/c21-17-6-5-14(12-19(17)26)23-20-16-4-2-1-3-15(16)18(24-25-20)11-13-7-9-22-10-8-13/h1-10,12,26H,11H2,(H,23,25)
InChIKeyGZYARQDJKWPGMA-UHFFFAOYSA-N
XLogP4.72
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol?
The IUPAC name of 2-chloro-5-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol (CID 22741987) is 2-chloro-5-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol.
What is the SMILES notation for 2-chloro-5-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol?
The canonical SMILES for 2-chloro-5-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol is Oc1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)ccc1Cl.
What is the InChIKey of 2-chloro-5-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol?
The InChIKey is GZYARQDJKWPGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O/c21-17-6-5-14(12-19(17)26)23-20-16-4-2-1-3-15(16)18(24-25-20)11-13-7-9-22-10-8-13/h1-10,12,26H,11H2,(H,23,25).
What are the key properties of 2-chloro-5-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol?
2-chloro-5-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol has a molecular weight of 362.82 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenol is sourced from PubChem (CID 22741987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).