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

C25H18ClN5O — CID 176586306

IUPAC4-(aminomethyl)-6-[5-(4-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one
SMILES[C-]#[N+]c1c(-c2c(-c3ccc4c(=O)[nH]cc(CN)c4c3)cnn2C)cc(Cl)c2ccccc12
InChIInChI=1S/C25H18ClN5O/c1-28-23-17-6-4-3-5-16(17)22(26)10-20(23)24-21(13-30-31(24)2)14-7-8-18-19(9-14)15(11-27)12-29-25(18)32/h3-10,12-13H,11,27H2,2H3,(H,29,32)
InChIKeyDLEYPIKGHMIMEM-UHFFFAOYSA-N
MW439.91 g/mol
LogP5.41
Rot. Bonds3

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

4-(aminomethyl)-6-[5-(4-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one (PubChem CID 176586306) has the molecular formula C25H18ClN5O and a molecular weight of 439.91 g/mol. Its IUPAC name is 4-(aminomethyl)-6-[5-(4-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(aminomethyl)-6-[5-(4-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one
PubChem CID176586306
Molecular FormulaC25H18ClN5O
Molecular Weight439.91 g/mol
Exact Mass439.12
IUPAC Name4-(aminomethyl)-6-[5-(4-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one
SMILES[C-]#[N+]c1c(-c2c(-c3ccc4c(=O)[nH]cc(CN)c4c3)cnn2C)cc(Cl)c2ccccc12
InChIInChI=1S/C25H18ClN5O/c1-28-23-17-6-4-3-5-16(17)22(26)10-20(23)24-21(13-30-31(24)2)14-7-8-18-19(9-14)15(11-27)12-29-25(18)32/h3-10,12-13H,11,27H2,2H3,(H,29,32)
InChIKeyDLEYPIKGHMIMEM-UHFFFAOYSA-N
XLogP5.41
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.91
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-6-[5-[4-(cyclopropyloxymethyl)-2-isocyano-5-(trifluoromethyl)phenyl]-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one
CID 176586325
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
4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156655907
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-(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-[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-(4-chloro-2-isocyano-5-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656098
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-chloro-2-fluoro-6-isocyano-5-[1-(trifluoromethyl)cyclopropyl]oxyphenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 176640284
2-[[5-chloro-7-[5-[5-chloro-3-(cyclopropylmethyl)-2-isocyanophenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione
CID 167366137

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-[5-(4-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one?
The IUPAC name of 4-(aminomethyl)-6-[5-(4-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one (CID 176586306) is 4-(aminomethyl)-6-[5-(4-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-(aminomethyl)-6-[5-(4-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-(aminomethyl)-6-[5-(4-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one is [C-]#[N+]c1c(-c2c(-c3ccc4c(=O)[nH]cc(CN)c4c3)cnn2C)cc(Cl)c2ccccc12.
What is the InChIKey of 4-(aminomethyl)-6-[5-(4-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one?
The InChIKey is DLEYPIKGHMIMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O/c1-28-23-17-6-4-3-5-16(17)22(26)10-20(23)24-21(13-30-31(24)2)14-7-8-18-19(9-14)15(11-27)12-29-25(18)32/h3-10,12-13H,11,27H2,2H3,(H,29,32).
What are the key properties of 4-(aminomethyl)-6-[5-(4-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one?
4-(aminomethyl)-6-[5-(4-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one has a molecular weight of 439.91 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6-[5-(4-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 176586306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).