4-(1-benzylpyrazol-4-yl)-2-methylisoquinolin-1-one

C20H17N3O — CID 135355419

IUPAC4-(1-benzylpyrazol-4-yl)-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c2ccccc2c1=O
InChIInChI=1S/C20H17N3O/c1-22-14-19(17-9-5-6-10-18(17)20(22)24)16-11-21-23(13-16)12-15-7-3-2-4-8-15/h2-11,13-14H,12H2,1H3
InChIKeyCQDISTYJHAUKNN-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.45
Rot. Bonds3

About 4-(1-benzylpyrazol-4-yl)-2-methylisoquinolin-1-one

4-(1-benzylpyrazol-4-yl)-2-methylisoquinolin-1-one (PubChem CID 135355419) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-(1-benzylpyrazol-4-yl)-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-(1-benzylpyrazol-4-yl)-2-methylisoquinolin-1-one
PubChem CID135355419
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name4-(1-benzylpyrazol-4-yl)-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c2ccccc2c1=O
InChIInChI=1S/C20H17N3O/c1-22-14-19(17-9-5-6-10-18(17)20(22)24)16-11-21-23(13-16)12-15-7-3-2-4-8-15/h2-11,13-14H,12H2,1H3
InChIKeyCQDISTYJHAUKNN-UHFFFAOYSA-N
XLogP3.45
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrazole, 4-chloro-1-(2-methylbenzoyl)-
CID 577102
N-methyl-4-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)isoquinoline-6-carboxamide
CID 118660909
N-(Aminoiminomethyl)-5-(1-methyl-1H-pyrazol-4-yl)-2-naphthalenecarboxamide
CID 12004418
4-bromo-1-[(2-methylphenyl)carbonyl]-1H-pyrazole
CID 674650
4-[5-(1-Methylpyrazol-4-yl)pyridin-3-yl]benzamide
CID 145915878
(1H-pyrazol-1-yl)(o-tolyl)methanone
CID 685230
1-(4-Benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione
CID 44191530
6-(3-aminopropyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
CID 44443524
4-(aminomethyl)-6-(1-propylpyrazol-4-yl)-2H-phthalazin-1-one
CID 156151182
4-(aminomethyl)-6-(1-ethylpyrazol-4-yl)-2H-phthalazin-1-one
CID 156151396
4-(aminomethyl)-6-(1-propan-2-ylpyrazol-4-yl)-2H-phthalazin-1-one
CID 156151844
4-(aminomethyl)-6-(1-methylpyrazol-4-yl)-2H-phthalazin-1-one
CID 156159664

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpyrazol-4-yl)-2-methylisoquinolin-1-one?
The IUPAC name of 4-(1-benzylpyrazol-4-yl)-2-methylisoquinolin-1-one (CID 135355419) is 4-(1-benzylpyrazol-4-yl)-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-(1-benzylpyrazol-4-yl)-2-methylisoquinolin-1-one?
The canonical SMILES for 4-(1-benzylpyrazol-4-yl)-2-methylisoquinolin-1-one is Cn1cc(-c2cnn(Cc3ccccc3)c2)c2ccccc2c1=O.
What is the InChIKey of 4-(1-benzylpyrazol-4-yl)-2-methylisoquinolin-1-one?
The InChIKey is CQDISTYJHAUKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O/c1-22-14-19(17-9-5-6-10-18(17)20(22)24)16-11-21-23(13-16)12-15-7-3-2-4-8-15/h2-11,13-14H,12H2,1H3.
What are the key properties of 4-(1-benzylpyrazol-4-yl)-2-methylisoquinolin-1-one?
4-(1-benzylpyrazol-4-yl)-2-methylisoquinolin-1-one has a molecular weight of 315.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpyrazol-4-yl)-2-methylisoquinolin-1-one is sourced from PubChem (CID 135355419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).