4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one

C23H20N6O — CID 156655907

IUPAC4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
SMILES[C-]#[N+]c1c(-c2c(-c3ccc4c(=O)[nH]nc(CN)c4c3)cnn2C)cccc1C1CC1
InChIInChI=1S/C23H20N6O/c1-25-21-15(13-6-7-13)4-3-5-17(21)22-19(12-26-29(22)2)14-8-9-16-18(10-14)20(11-24)27-28-23(16)30/h3-5,8-10,12-13H,6-7,11,24H2,2H3,(H,28,30)
InChIKeyPWSWTAOIKHHBAD-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.88
Rot. Bonds4

About 4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one

4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one (PubChem CID 156655907) has the molecular formula C23H20N6O and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
PubChem CID156655907
Molecular FormulaC23H20N6O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC Name4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
SMILES[C-]#[N+]c1c(-c2c(-c3ccc4c(=O)[nH]nc(CN)c4c3)cnn2C)cccc1C1CC1
InChIInChI=1S/C23H20N6O/c1-25-21-15(13-6-7-13)4-3-5-17(21)22-19(12-26-29(22)2)14-8-9-16-18(10-14)20(11-24)27-28-23(16)30/h3-5,8-10,12-13H,6-7,11,24H2,2H3,(H,28,30)
InChIKeyPWSWTAOIKHHBAD-UHFFFAOYSA-N
XLogP3.88
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(aminomethyl)-6-[5-(5-isocyano-1-methylpyrazol-4-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656111
4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 167692245
4-(aminomethyl)-6-[5-[5-(7-azabicyclo[2.2.1]heptan-7-yl)-3-chloro-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 172547110
4-(aminomethyl)-6-[5-(3-chloro-5-cyclopropyloxy-2-fluoro-6-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656020
4-(aminomethyl)-6-[5-(4-chloro-2-isocyano-5-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656098
4-[(1S)-1-aminoethyl]-6-[5-(3-chloro-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156655914
4-(aminomethyl)-6-[5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 158200058
4-(aminomethyl)-6-[3-fluoro-5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656132
4-(aminomethyl)-6-[5-[3-chloro-2-fluoro-6-isocyano-5-[1-(trifluoromethyl)cyclopropyl]oxyphenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 176640284
4-(aminomethyl)-6-[5-[3-chloro-5-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 172547140
tert-butyl N-[[7-[5-(5-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate
CID 156656197
4-(aminomethyl)-6-[5-(4-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one
CID 176586306

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
The IUPAC name of 4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one (CID 156655907) is 4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
The canonical SMILES for 4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one is [C-]#[N+]c1c(-c2c(-c3ccc4c(=O)[nH]nc(CN)c4c3)cnn2C)cccc1C1CC1.
What is the InChIKey of 4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
The InChIKey is PWSWTAOIKHHBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O/c1-25-21-15(13-6-7-13)4-3-5-17(21)22-19(12-26-29(22)2)14-8-9-16-18(10-14)20(11-24)27-28-23(16)30/h3-5,8-10,12-13H,6-7,11,24H2,2H3,(H,28,30).
What are the key properties of 4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one has a molecular weight of 396.45 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 156655907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).