1-chloro-4-(3,5-dimethylpyrazol-1-yl)phthalazine

C13H11ClN4 — CID 3146873

IUPAC1-chloro-4-(3,5-dimethylpyrazol-1-yl)phthalazine
SMILESCc1cc(C)n(-c2nnc(Cl)c3ccccc23)n1
InChIInChI=1S/C13H11ClN4/c1-8-7-9(2)18(17-8)13-11-6-4-3-5-10(11)12(14)15-16-13/h3-7H,1-2H3
InChIKeyLXTBQDBMCZEHIV-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.09
Rot. Bonds1

About 1-chloro-4-(3,5-dimethylpyrazol-1-yl)phthalazine

1-chloro-4-(3,5-dimethylpyrazol-1-yl)phthalazine (PubChem CID 3146873) has the molecular formula C13H11ClN4 and a molecular weight of 258.71 g/mol. Its IUPAC name is 1-chloro-4-(3,5-dimethylpyrazol-1-yl)phthalazine.

Molecular Properties

Compound Name1-chloro-4-(3,5-dimethylpyrazol-1-yl)phthalazine
PubChem CID3146873
Molecular FormulaC13H11ClN4
Molecular Weight258.71 g/mol
Exact Mass258.07
IUPAC Name1-chloro-4-(3,5-dimethylpyrazol-1-yl)phthalazine
SMILESCc1cc(C)n(-c2nnc(Cl)c3ccccc23)n1
InChIInChI=1S/C13H11ClN4/c1-8-7-9(2)18(17-8)13-11-6-4-3-5-10(11)12(14)15-16-13/h3-7H,1-2H3
InChIKeyLXTBQDBMCZEHIV-UHFFFAOYSA-N
XLogP3.09
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3,5-dimethylpyrazol-1-yl)phthalazine?
The IUPAC name of 1-chloro-4-(3,5-dimethylpyrazol-1-yl)phthalazine (CID 3146873) is 1-chloro-4-(3,5-dimethylpyrazol-1-yl)phthalazine.
What is the SMILES notation for 1-chloro-4-(3,5-dimethylpyrazol-1-yl)phthalazine?
The canonical SMILES for 1-chloro-4-(3,5-dimethylpyrazol-1-yl)phthalazine is Cc1cc(C)n(-c2nnc(Cl)c3ccccc23)n1.
What is the InChIKey of 1-chloro-4-(3,5-dimethylpyrazol-1-yl)phthalazine?
The InChIKey is LXTBQDBMCZEHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4/c1-8-7-9(2)18(17-8)13-11-6-4-3-5-10(11)12(14)15-16-13/h3-7H,1-2H3.
What are the key properties of 1-chloro-4-(3,5-dimethylpyrazol-1-yl)phthalazine?
1-chloro-4-(3,5-dimethylpyrazol-1-yl)phthalazine has a molecular weight of 258.71 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(3,5-dimethylpyrazol-1-yl)phthalazine is sourced from PubChem (CID 3146873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).