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

C24H17FN6O — CID 156656132

IUPAC4-(aminomethyl)-6-[3-fluoro-5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
SMILES[C-]#[N+]c1c(-c2c(-c3ccc4c(=O)[nH]nc(CN)c4c3)c(F)nn2C)ccc2ccccc12
InChIInChI=1S/C24H17FN6O/c1-27-21-15-6-4-3-5-13(15)7-10-17(21)22-20(23(25)30-31(22)2)14-8-9-16-18(11-14)19(12-26)28-29-24(16)32/h3-11H,12,26H2,2H3,(H,29,32)
InChIKeyBUGNWRCLISCJMG-UHFFFAOYSA-N
MW424.44 g/mol
LogP4.29
Rot. Bonds3

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

4-(aminomethyl)-6-[3-fluoro-5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one (PubChem CID 156656132) has the molecular formula C24H17FN6O and a molecular weight of 424.44 g/mol. Its IUPAC name is 4-(aminomethyl)-6-[3-fluoro-5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(aminomethyl)-6-[3-fluoro-5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
PubChem CID156656132
Molecular FormulaC24H17FN6O
Molecular Weight424.44 g/mol
Exact Mass424.14
IUPAC Name4-(aminomethyl)-6-[3-fluoro-5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
SMILES[C-]#[N+]c1c(-c2c(-c3ccc4c(=O)[nH]nc(CN)c4c3)c(F)nn2C)ccc2ccccc12
InChIInChI=1S/C24H17FN6O/c1-27-21-15-6-4-3-5-13(15)7-10-17(21)22-20(23(25)30-31(22)2)14-8-9-16-18(11-14)19(12-26)28-29-24(16)32/h3-11H,12,26H2,2H3,(H,29,32)
InChIKeyBUGNWRCLISCJMG-UHFFFAOYSA-N
XLogP4.29
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.29
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-[3-fluoro-5-(1-isocyanonaphthalen-2-yl)-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-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 167692245
4-(aminomethyl)-6-[5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 158200058
4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156655907
4-(aminomethyl)-6-[5-(5-isocyano-1-methylpyrazol-4-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656111
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
1-(aminomethyl)-7-[5-(3-fluoro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazine-5-carbonitrile
CID 172547131
4-(aminomethyl)-6-[5-(3-chloro-5-cyclopropyloxy-2-fluoro-6-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656020
8-(hydroxymethyl)-2-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-6H-pyrido[2,3-d]pyridazin-5-one
CID 165123257
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
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

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-[3-fluoro-5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
The IUPAC name of 4-(aminomethyl)-6-[3-fluoro-5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one (CID 156656132) is 4-(aminomethyl)-6-[3-fluoro-5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-(aminomethyl)-6-[3-fluoro-5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
The canonical SMILES for 4-(aminomethyl)-6-[3-fluoro-5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one is [C-]#[N+]c1c(-c2c(-c3ccc4c(=O)[nH]nc(CN)c4c3)c(F)nn2C)ccc2ccccc12.
What is the InChIKey of 4-(aminomethyl)-6-[3-fluoro-5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
The InChIKey is BUGNWRCLISCJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN6O/c1-27-21-15-6-4-3-5-13(15)7-10-17(21)22-20(23(25)30-31(22)2)14-8-9-16-18(11-14)19(12-26)28-29-24(16)32/h3-11H,12,26H2,2H3,(H,29,32).
What are the key properties of 4-(aminomethyl)-6-[3-fluoro-5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
4-(aminomethyl)-6-[3-fluoro-5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one has a molecular weight of 424.44 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6-[3-fluoro-5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 156656132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).