4-[(1S)-1-aminoethyl]-6-[5-(3-chloro-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one

C21H17ClN6O — CID 156655914

IUPAC4-[(1S)-1-aminoethyl]-6-[5-(3-chloro-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
SMILES[C-]#[N+]c1c(Cl)cccc1-c1c(-c2ccc3c(=O)[nH]nc([C@H](C)N)c3c2)cnn1C
InChIInChI=1S/C21H17ClN6O/c1-11(23)18-15-9-12(7-8-13(15)21(29)27-26-18)16-10-25-28(3)20(16)14-5-4-6-17(22)19(14)24-2/h4-11H,23H2,1,3H3,(H,27,29)/t11-/m0/s1
InChIKeyYXAXROLMQWGIEI-NSHDSACASA-N
MW404.86 g/mol
LogP4.21
Rot. Bonds3

About 4-[(1S)-1-aminoethyl]-6-[5-(3-chloro-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one

4-[(1S)-1-aminoethyl]-6-[5-(3-chloro-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one (PubChem CID 156655914) has the molecular formula C21H17ClN6O and a molecular weight of 404.86 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-6-[5-(3-chloro-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-6-[5-(3-chloro-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
PubChem CID156655914
Molecular FormulaC21H17ClN6O
Molecular Weight404.86 g/mol
Exact Mass404.12
IUPAC Name4-[(1S)-1-aminoethyl]-6-[5-(3-chloro-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
SMILES[C-]#[N+]c1c(Cl)cccc1-c1c(-c2ccc3c(=O)[nH]nc([C@H](C)N)c3c2)cnn1C
InChIInChI=1S/C21H17ClN6O/c1-11(23)18-15-9-12(7-8-13(15)21(29)27-26-18)16-10-25-28(3)20(16)14-5-4-6-17(22)19(14)24-2/h4-11H,23H2,1,3H3,(H,27,29)/t11-/m0/s1
InChIKeyYXAXROLMQWGIEI-NSHDSACASA-N
XLogP4.21
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156655907
4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 167692245
4-(aminomethyl)-6-[5-(5-isocyano-1-methylpyrazol-4-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656111
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
4-(aminomethyl)-6-[5-(4-chloro-2-isocyano-5-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656098
4-(aminomethyl)-6-[5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 158200058
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-6-[5-(3-chloro-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
The IUPAC name of 4-[(1S)-1-aminoethyl]-6-[5-(3-chloro-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one (CID 156655914) is 4-[(1S)-1-aminoethyl]-6-[5-(3-chloro-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-6-[5-(3-chloro-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-6-[5-(3-chloro-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one is [C-]#[N+]c1c(Cl)cccc1-c1c(-c2ccc3c(=O)[nH]nc([C@H](C)N)c3c2)cnn1C.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-6-[5-(3-chloro-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
The InChIKey is YXAXROLMQWGIEI-NSHDSACASA-N. The full InChI is InChI=1S/C21H17ClN6O/c1-11(23)18-15-9-12(7-8-13(15)21(29)27-26-18)16-10-25-28(3)20(16)14-5-4-6-17(22)19(14)24-2/h4-11H,23H2,1,3H3,(H,27,29)/t11-/m0/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-6-[5-(3-chloro-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?
4-[(1S)-1-aminoethyl]-6-[5-(3-chloro-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one has a molecular weight of 404.86 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoethyl]-6-[5-(3-chloro-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 156655914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).