2-ethyl-4-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6,7-dimethoxyisoquinolin-1-one

C23H22FN3O3 — CID 25196852

IUPAC2-ethyl-4-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6,7-dimethoxyisoquinolin-1-one
SMILESCCn1cc(-c2cnn(Cc3ccccc3F)c2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C23H22FN3O3/c1-4-26-14-19(17-9-21(29-2)22(30-3)10-18(17)23(26)28)16-11-25-27(13-16)12-15-7-5-6-8-20(15)24/h5-11,13-14H,4,12H2,1-3H3
InChIKeyGCMLZKWUDYFOQO-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.09
Rot. Bonds6

About 2-ethyl-4-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6,7-dimethoxyisoquinolin-1-one

2-ethyl-4-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6,7-dimethoxyisoquinolin-1-one (PubChem CID 25196852) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-ethyl-4-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6,7-dimethoxyisoquinolin-1-one.

Molecular Properties

Compound Name2-ethyl-4-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6,7-dimethoxyisoquinolin-1-one
PubChem CID25196852
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name2-ethyl-4-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6,7-dimethoxyisoquinolin-1-one
SMILESCCn1cc(-c2cnn(Cc3ccccc3F)c2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C23H22FN3O3/c1-4-26-14-19(17-9-21(29-2)22(30-3)10-18(17)23(26)28)16-11-25-27(13-16)12-15-7-5-6-8-20(15)24/h5-11,13-14H,4,12H2,1-3H3
InChIKeyGCMLZKWUDYFOQO-UHFFFAOYSA-N
XLogP4.09
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxol-5-yl{1-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}methanone
CID 16190270
(3,4-Dimethoxyphenyl)-[4-[(2-hydroxy-5-methylphenyl)-oxomethyl]-1-pyrazolyl]methanone
CID 2116208
6-[3-Pyrazolyl-1-propyl]5,3-dimethoxy-8,9-methyl enedioxy-5,11-dioxo-11H-indeno[1,2-c]isoquinoline
CID 16090528
(6-methoxy-2-naphthyl){1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanone
CID 16191473
1-(2-Cyano-ethyl)-3-(3,4-dimethoxy-phenyl)-1H-pyrazole-4-carboxylic acid benzylamide
CID 6483983
(2E)-6-Methoxy-2-({4-methoxy-3-[(1H-pyrazol-1-YL)methyl]phenyl}methylidene)-1,2,3,4-tetrahydronaphthalen-1-one
CID 9550538
4-methoxy-N-[(1-methylpyrazol-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)oxybenzamide
CID 24791112
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methanone
CID 24981597
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzamide
CID 42287393
US9856220, Example 269
CID 89541904
1-benzyl-N-cyclopropyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxamide
CID 9210164
(3-Fluoro-4-methoxyphenyl)-[1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methanone
CID 24791803

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6,7-dimethoxyisoquinolin-1-one?
The IUPAC name of 2-ethyl-4-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6,7-dimethoxyisoquinolin-1-one (CID 25196852) is 2-ethyl-4-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6,7-dimethoxyisoquinolin-1-one.
What is the SMILES notation for 2-ethyl-4-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6,7-dimethoxyisoquinolin-1-one?
The canonical SMILES for 2-ethyl-4-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6,7-dimethoxyisoquinolin-1-one is CCn1cc(-c2cnn(Cc3ccccc3F)c2)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of 2-ethyl-4-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6,7-dimethoxyisoquinolin-1-one?
The InChIKey is GCMLZKWUDYFOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-4-26-14-19(17-9-21(29-2)22(30-3)10-18(17)23(26)28)16-11-25-27(13-16)12-15-7-5-6-8-20(15)24/h5-11,13-14H,4,12H2,1-3H3.
What are the key properties of 2-ethyl-4-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6,7-dimethoxyisoquinolin-1-one?
2-ethyl-4-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6,7-dimethoxyisoquinolin-1-one has a molecular weight of 407.45 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6,7-dimethoxyisoquinolin-1-one is sourced from PubChem (CID 25196852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).