2-benzyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one

C19H17N5O — CID 11587983

IUPAC2-benzyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one
SMILESCc1cc(Nc2nn(Cc3ccccc3)c(=O)c3ccccc23)n[nH]1
InChIInChI=1S/C19H17N5O/c1-13-11-17(22-21-13)20-18-15-9-5-6-10-16(15)19(25)24(23-18)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H2,20,21,22,23)
InChIKeyPPOHPGMKFGMFKE-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.22
Rot. Bonds4

About 2-benzyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one

2-benzyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one (PubChem CID 11587983) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-benzyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one
PubChem CID11587983
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name2-benzyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one
SMILESCc1cc(Nc2nn(Cc3ccccc3)c(=O)c3ccccc23)n[nH]1
InChIInChI=1S/C19H17N5O/c1-13-11-17(22-21-13)20-18-15-9-5-6-10-16(15)19(25)24(23-18)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H2,20,21,22,23)
InChIKeyPPOHPGMKFGMFKE-UHFFFAOYSA-N
XLogP3.22
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
The IUPAC name of 2-benzyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one (CID 11587983) is 2-benzyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one.
What is the SMILES notation for 2-benzyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
The canonical SMILES for 2-benzyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one is Cc1cc(Nc2nn(Cc3ccccc3)c(=O)c3ccccc23)n[nH]1.
What is the InChIKey of 2-benzyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
The InChIKey is PPOHPGMKFGMFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c1-13-11-17(22-21-13)20-18-15-9-5-6-10-16(15)19(25)24(23-18)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H2,20,21,22,23).
What are the key properties of 2-benzyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
2-benzyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one has a molecular weight of 331.38 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one is sourced from PubChem (CID 11587983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).