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

C23H18ClFN6O2 — CID 156656020

IUPAC4-(aminomethyl)-6-[5-(3-chloro-5-cyclopropyloxy-2-fluoro-6-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
SMILES[C-]#[N+]c1c(OC2CC2)cc(Cl)c(F)c1-c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C
InChIInChI=1S/C23H18ClFN6O2/c1-27-21-18(33-12-4-5-12)8-16(24)20(25)19(21)22-15(10-28-31(22)2)11-3-6-13-14(7-11)17(9-26)29-30-23(13)32/h3,6-8,10,12H,4-5,9,26H2,2H3,(H,30,32)
InChIKeySFIOXAGGEVUYRS-UHFFFAOYSA-N
MW464.89 g/mol
LogP4.33
Rot. Bonds5

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

4-(aminomethyl)-6-[5-(3-chloro-5-cyclopropyloxy-2-fluoro-6-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one (PubChem CID 156656020) has the molecular formula C23H18ClFN6O2 and a molecular weight of 464.89 g/mol. Its IUPAC name is 4-(aminomethyl)-6-[5-(3-chloro-5-cyclopropyloxy-2-fluoro-6-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(aminomethyl)-6-[5-(3-chloro-5-cyclopropyloxy-2-fluoro-6-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
PubChem CID156656020
Molecular FormulaC23H18ClFN6O2
Molecular Weight464.89 g/mol
Exact Mass464.12
IUPAC Name4-(aminomethyl)-6-[5-(3-chloro-5-cyclopropyloxy-2-fluoro-6-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
SMILES[C-]#[N+]c1c(OC2CC2)cc(Cl)c(F)c1-c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C
InChIInChI=1S/C23H18ClFN6O2/c1-27-21-18(33-12-4-5-12)8-16(24)20(25)19(21)22-15(10-28-31(22)2)11-3-6-13-14(7-11)17(9-26)29-30-23(13)32/h3,6-8,10,12H,4-5,9,26H2,2H3,(H,30,32)
InChIKeySFIOXAGGEVUYRS-UHFFFAOYSA-N
XLogP4.33
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 54.33
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-(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-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
2-[4-[4-(aminomethyl)-8-(azetidin-1-yl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile
CID 170710965
4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156655907
4-(aminomethyl)-6-[5-(4-chloro-2-isocyano-5-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656098
2-[4-[4-(aminomethyl)-8-(2-cyclopropylethynyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile
CID 170760066
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
2-[4-[1-(aminomethyl)-4-oxo-5-(trideuteriomethoxy)-3H-pyrido[3,4-d]pyridazin-7-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile
CID 170760274
1-(aminomethyl)-7-[5-(5-cyclopropyloxy-2-fluoro-6-isocyano-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
CID 160980264

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-[5-(3-chloro-5-cyclopropyloxy-2-fluoro-6-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
The IUPAC name of 4-(aminomethyl)-6-[5-(3-chloro-5-cyclopropyloxy-2-fluoro-6-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one (CID 156656020) is 4-(aminomethyl)-6-[5-(3-chloro-5-cyclopropyloxy-2-fluoro-6-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-(aminomethyl)-6-[5-(3-chloro-5-cyclopropyloxy-2-fluoro-6-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
The canonical SMILES for 4-(aminomethyl)-6-[5-(3-chloro-5-cyclopropyloxy-2-fluoro-6-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one is [C-]#[N+]c1c(OC2CC2)cc(Cl)c(F)c1-c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C.
What is the InChIKey of 4-(aminomethyl)-6-[5-(3-chloro-5-cyclopropyloxy-2-fluoro-6-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
The InChIKey is SFIOXAGGEVUYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN6O2/c1-27-21-18(33-12-4-5-12)8-16(24)20(25)19(21)22-15(10-28-31(22)2)11-3-6-13-14(7-11)17(9-26)29-30-23(13)32/h3,6-8,10,12H,4-5,9,26H2,2H3,(H,30,32).
What are the key properties of 4-(aminomethyl)-6-[5-(3-chloro-5-cyclopropyloxy-2-fluoro-6-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
4-(aminomethyl)-6-[5-(3-chloro-5-cyclopropyloxy-2-fluoro-6-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one has a molecular weight of 464.89 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6-[5-(3-chloro-5-cyclopropyloxy-2-fluoro-6-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 156656020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).