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

C22H23N5O — CID 11710518

IUPAC2-(4-tert-butylphenyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one
SMILESCc1cc(Nc2nn(-c3ccc(C(C)(C)C)cc3)c(=O)c3ccccc23)n[nH]1
InChIInChI=1S/C22H23N5O/c1-14-13-19(25-24-14)23-20-17-7-5-6-8-18(17)21(28)27(26-20)16-11-9-15(10-12-16)22(2,3)4/h5-13H,1-4H3,(H2,23,24,25,26)
InChIKeyAIHXCSFEMCZERD-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.46
Rot. Bonds3

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

2-(4-tert-butylphenyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one (PubChem CID 11710518) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one
PubChem CID11710518
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name2-(4-tert-butylphenyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one
SMILESCc1cc(Nc2nn(-c3ccc(C(C)(C)C)cc3)c(=O)c3ccccc23)n[nH]1
InChIInChI=1S/C22H23N5O/c1-14-13-19(25-24-14)23-20-17-7-5-6-8-18(17)21(28)27(26-20)16-11-9-15(10-12-16)22(2,3)4/h5-13H,1-4H3,(H2,23,24,25,26)
InChIKeyAIHXCSFEMCZERD-UHFFFAOYSA-N
XLogP4.46
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one (CID 11710518) is 2-(4-tert-butylphenyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one is Cc1cc(Nc2nn(-c3ccc(C(C)(C)C)cc3)c(=O)c3ccccc23)n[nH]1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
The InChIKey is AIHXCSFEMCZERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-14-13-19(25-24-14)23-20-17-7-5-6-8-18(17)21(28)27(26-20)16-11-9-15(10-12-16)22(2,3)4/h5-13H,1-4H3,(H2,23,24,25,26).
What are the key properties of 2-(4-tert-butylphenyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
2-(4-tert-butylphenyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one has a molecular weight of 373.46 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one is sourced from PubChem (CID 11710518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).