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

C21H17ClN6O2 — CID 156656098

IUPAC4-(aminomethyl)-6-[5-(4-chloro-2-isocyano-5-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
SMILES[C-]#[N+]c1cc(Cl)c(OC)cc1-c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C
InChIInChI=1S/C21H17ClN6O2/c1-24-17-8-16(22)19(30-3)7-14(17)20-15(10-25-28(20)2)11-4-5-12-13(6-11)18(9-23)26-27-21(12)29/h4-8,10H,9,23H2,2-3H3,(H,27,29)
InChIKeyJVGNWWQFVCXLAK-UHFFFAOYSA-N
MW420.86 g/mol
LogP3.66
Rot. Bonds4

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

4-(aminomethyl)-6-[5-(4-chloro-2-isocyano-5-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one (PubChem CID 156656098) has the molecular formula C21H17ClN6O2 and a molecular weight of 420.86 g/mol. Its IUPAC name is 4-(aminomethyl)-6-[5-(4-chloro-2-isocyano-5-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(aminomethyl)-6-[5-(4-chloro-2-isocyano-5-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
PubChem CID156656098
Molecular FormulaC21H17ClN6O2
Molecular Weight420.86 g/mol
Exact Mass420.11
IUPAC Name4-(aminomethyl)-6-[5-(4-chloro-2-isocyano-5-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
SMILES[C-]#[N+]c1cc(Cl)c(OC)cc1-c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C
InChIInChI=1S/C21H17ClN6O2/c1-24-17-8-16(22)19(30-3)7-14(17)20-15(10-25-28(20)2)11-4-5-12-13(6-11)18(9-23)26-27-21(12)29/h4-8,10H,9,23H2,2-3H3,(H,27,29)
InChIKeyJVGNWWQFVCXLAK-UHFFFAOYSA-N
XLogP3.66
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-6-[5-(5-isocyano-1-methylpyrazol-4-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656111
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-chloro-5-cyclopropyloxy-2-fluoro-6-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656020
4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156655907
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-[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-(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-[(1S)-1-aminoethyl]-6-[5-(3-chloro-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156655914
4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 167692245
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
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-(4-chloro-2-isocyano-5-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
The IUPAC name of 4-(aminomethyl)-6-[5-(4-chloro-2-isocyano-5-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one (CID 156656098) is 4-(aminomethyl)-6-[5-(4-chloro-2-isocyano-5-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-(aminomethyl)-6-[5-(4-chloro-2-isocyano-5-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
The canonical SMILES for 4-(aminomethyl)-6-[5-(4-chloro-2-isocyano-5-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one is [C-]#[N+]c1cc(Cl)c(OC)cc1-c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C.
What is the InChIKey of 4-(aminomethyl)-6-[5-(4-chloro-2-isocyano-5-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
The InChIKey is JVGNWWQFVCXLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O2/c1-24-17-8-16(22)19(30-3)7-14(17)20-15(10-25-28(20)2)11-4-5-12-13(6-11)18(9-23)26-27-21(12)29/h4-8,10H,9,23H2,2-3H3,(H,27,29).
What are the key properties of 4-(aminomethyl)-6-[5-(4-chloro-2-isocyano-5-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
4-(aminomethyl)-6-[5-(4-chloro-2-isocyano-5-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one has a molecular weight of 420.86 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6-[5-(4-chloro-2-isocyano-5-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 156656098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).