4-(4-fluoro-2-methoxy-5-methylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one

C22H20FN3O2 — CID 134311143

IUPAC4-(4-fluoro-2-methoxy-5-methylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESCOc1cc(F)c(C)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIInChI=1S/C22H20FN3O2/c1-13-7-18(21(28-4)9-20(13)23)19-12-25(2)22(27)16-6-5-14(8-17(16)19)15-10-24-26(3)11-15/h5-12H,1-4H3
InChIKeyRHOZRSLZMPPWIL-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.06
Rot. Bonds3

About 4-(4-fluoro-2-methoxy-5-methylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one

4-(4-fluoro-2-methoxy-5-methylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one (PubChem CID 134311143) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-(4-fluoro-2-methoxy-5-methylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one.

Molecular Properties

Compound Name4-(4-fluoro-2-methoxy-5-methylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
PubChem CID134311143
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name4-(4-fluoro-2-methoxy-5-methylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESCOc1cc(F)c(C)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIInChI=1S/C22H20FN3O2/c1-13-7-18(21(28-4)9-20(13)23)19-12-25(2)22(27)16-6-5-14(8-17(16)19)15-10-24-26(3)11-15/h5-12H,1-4H3
InChIKeyRHOZRSLZMPPWIL-UHFFFAOYSA-N
XLogP4.06
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-fluoro-2-methoxy-5-(methylsulfonylmethyl)phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118021619
4-[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118022109
N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide
CID 118027824
4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118021678
1-[4-ethoxy-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfinic acid
CID 146546210
6-(1-cyclohexylpyrazol-4-yl)-4-(2-methoxy-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one
CID 146706817
4-[2-methoxy-5-[2-(oxan-2-yloxy)ethylsulfonyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118022057
4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-1-one
CID 118027947
4-(2-methoxy-5-methylsulfonylphenyl)-2-methyl-6-[1-(pyrrolidin-3-ylidenemethyl)pyrazol-4-yl]isoquinolin-1-one
CID 123430009
4-[2-chloro-5-[2-(sulfinoamino)ethyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinoline
CID 118319370
N-[2-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide
CID 118022049
2-methoxy-5-(1-methylpyrazol-4-yl)benzenethiol
CID 174151969

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methoxy-5-methylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The IUPAC name of 4-(4-fluoro-2-methoxy-5-methylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one (CID 134311143) is 4-(4-fluoro-2-methoxy-5-methylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one.
What is the SMILES notation for 4-(4-fluoro-2-methoxy-5-methylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The canonical SMILES for 4-(4-fluoro-2-methoxy-5-methylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one is COc1cc(F)c(C)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12.
What is the InChIKey of 4-(4-fluoro-2-methoxy-5-methylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The InChIKey is RHOZRSLZMPPWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-13-7-18(21(28-4)9-20(13)23)19-12-25(2)22(27)16-6-5-14(8-17(16)19)15-10-24-26(3)11-15/h5-12H,1-4H3.
What are the key properties of 4-(4-fluoro-2-methoxy-5-methylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
4-(4-fluoro-2-methoxy-5-methylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one has a molecular weight of 377.42 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methoxy-5-methylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one is sourced from PubChem (CID 134311143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).