1-(4-chloroanilino)-4-(pyridin-4-ylmethyl)-2H-phthalazin-1-ol

C20H17ClN4O — CID 71422198

IUPAC1-(4-chloroanilino)-4-(pyridin-4-ylmethyl)-2H-phthalazin-1-ol
SMILESOC1(Nc2ccc(Cl)cc2)NN=C(Cc2ccncc2)c2ccccc21
InChIInChI=1S/C20H17ClN4O/c21-15-5-7-16(8-6-15)23-20(26)18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12,23,25-26H,13H2
InChIKeyLRRVPLXARQUSDP-UHFFFAOYSA-N
MW364.84 g/mol
LogP3.50
Rot. Bonds4

About 1-(4-chloroanilino)-4-(pyridin-4-ylmethyl)-2H-phthalazin-1-ol

1-(4-chloroanilino)-4-(pyridin-4-ylmethyl)-2H-phthalazin-1-ol (PubChem CID 71422198) has the molecular formula C20H17ClN4O and a molecular weight of 364.84 g/mol. Its IUPAC name is 1-(4-chloroanilino)-4-(pyridin-4-ylmethyl)-2H-phthalazin-1-ol.

Molecular Properties

Compound Name1-(4-chloroanilino)-4-(pyridin-4-ylmethyl)-2H-phthalazin-1-ol
PubChem CID71422198
Molecular FormulaC20H17ClN4O
Molecular Weight364.84 g/mol
Exact Mass364.11
IUPAC Name1-(4-chloroanilino)-4-(pyridin-4-ylmethyl)-2H-phthalazin-1-ol
SMILESOC1(Nc2ccc(Cl)cc2)NN=C(Cc2ccncc2)c2ccccc21
InChIInChI=1S/C20H17ClN4O/c21-15-5-7-16(8-6-15)23-20(26)18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12,23,25-26H,13H2
InChIKeyLRRVPLXARQUSDP-UHFFFAOYSA-N
XLogP3.50
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloroanilino)-4-(pyridin-4-ylmethyl)-2H-phthalazin-1-ol?
The IUPAC name of 1-(4-chloroanilino)-4-(pyridin-4-ylmethyl)-2H-phthalazin-1-ol (CID 71422198) is 1-(4-chloroanilino)-4-(pyridin-4-ylmethyl)-2H-phthalazin-1-ol.
What is the SMILES notation for 1-(4-chloroanilino)-4-(pyridin-4-ylmethyl)-2H-phthalazin-1-ol?
The canonical SMILES for 1-(4-chloroanilino)-4-(pyridin-4-ylmethyl)-2H-phthalazin-1-ol is OC1(Nc2ccc(Cl)cc2)NN=C(Cc2ccncc2)c2ccccc21.
What is the InChIKey of 1-(4-chloroanilino)-4-(pyridin-4-ylmethyl)-2H-phthalazin-1-ol?
The InChIKey is LRRVPLXARQUSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O/c21-15-5-7-16(8-6-15)23-20(26)18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12,23,25-26H,13H2.
What are the key properties of 1-(4-chloroanilino)-4-(pyridin-4-ylmethyl)-2H-phthalazin-1-ol?
1-(4-chloroanilino)-4-(pyridin-4-ylmethyl)-2H-phthalazin-1-ol has a molecular weight of 364.84 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloroanilino)-4-(pyridin-4-ylmethyl)-2H-phthalazin-1-ol is sourced from PubChem (CID 71422198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).