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

C72H51Cl3N18O3 — CID 158200058

IUPAC4-(aminomethyl)-6-[5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
SMILES[C-]#[N+]c1cc2ccccc2c(Cl)c1-c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C.[C-]#[N+]c1cc2ccccc2c(Cl)c1-c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C.[C-]#[N+]c1cc2ccccc2c(Cl)c1-c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C
InChIInChI=1S/3C24H17ClN6O/c3*1-27-19-10-13-5-3-4-6-15(13)22(25)21(19)23-18(12-28-31(23)2)14-7-8-16-17(9-14)20(11-26)29-30-24(16)32/h3*3-10,12H,11,26H2,2H3,(H,30,32)
InChIKeyGAUZTWDLMQFKBX-UHFFFAOYSA-N
MW1322.68 g/mol
LogP14.42
Rot. Bonds9

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

4-(aminomethyl)-6-[5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one (PubChem CID 158200058) has the molecular formula C72H51Cl3N18O3 and a molecular weight of 1322.68 g/mol. Its IUPAC name is 4-(aminomethyl)-6-[5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(aminomethyl)-6-[5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
PubChem CID158200058
Molecular FormulaC72H51Cl3N18O3
Molecular Weight1322.68 g/mol
Exact Mass1320.35
IUPAC Name4-(aminomethyl)-6-[5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
SMILES[C-]#[N+]c1cc2ccccc2c(Cl)c1-c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C.[C-]#[N+]c1cc2ccccc2c(Cl)c1-c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C.[C-]#[N+]c1cc2ccccc2c(Cl)c1-c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C
InChIInChI=1S/3C24H17ClN6O/c3*1-27-19-10-13-5-3-4-6-15(13)22(25)21(19)23-18(12-28-31(23)2)14-7-8-16-17(9-14)20(11-26)29-30-24(16)32/h3*3-10,12H,11,26H2,2H3,(H,30,32)
InChIKeyGAUZTWDLMQFKBX-UHFFFAOYSA-N
XLogP14.42
TPSA281.85 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001322.68
LogP ≤ 514.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-(aminomethyl)-6-[5-(1-chloro-3-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-(aminomethyl)-6-[5-(4-chloro-2-isocyano-5-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656098
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-[3-fluoro-5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656132
4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156655907
4-(aminomethyl)-6-[5-(3-chloro-5-cyclopropyloxy-2-fluoro-6-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656020
1-(aminomethyl)-7-[5-(3-fluoro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazine-5-carbonitrile
CID 172547131
5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole
CID 156656053
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
2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-3-fluoro-6-[(1S,2R)-2-fluorocyclopropyl]oxybenzonitrile
CID 170001560

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-[5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
The IUPAC name of 4-(aminomethyl)-6-[5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one (CID 158200058) is 4-(aminomethyl)-6-[5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-(aminomethyl)-6-[5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
The canonical SMILES for 4-(aminomethyl)-6-[5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one is [C-]#[N+]c1cc2ccccc2c(Cl)c1-c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C.[C-]#[N+]c1cc2ccccc2c(Cl)c1-c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C.[C-]#[N+]c1cc2ccccc2c(Cl)c1-c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C.
What is the InChIKey of 4-(aminomethyl)-6-[5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
The InChIKey is GAUZTWDLMQFKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H17ClN6O/c3*1-27-19-10-13-5-3-4-6-15(13)22(25)21(19)23-18(12-28-31(23)2)14-7-8-16-17(9-14)20(11-26)29-30-24(16)32/h3*3-10,12H,11,26H2,2H3,(H,30,32).
What are the key properties of 4-(aminomethyl)-6-[5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
4-(aminomethyl)-6-[5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one has a molecular weight of 1322.68 g/mol, XLogP of 14.42, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6-[5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 158200058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).