7-fluoro-4-methoxy-3-oxo-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1H-isoindole-1-carbonitrile

C18H19FN4O2 — CID 110448623

IUPAC7-fluoro-4-methoxy-3-oxo-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1H-isoindole-1-carbonitrile
SMILESCOc1ccc(F)c2c1C(=O)N(CCc1c(C)nn(C)c1C)C2C#N
InChIInChI=1S/C18H19FN4O2/c1-10-12(11(2)22(3)21-10)7-8-23-14(9-20)16-13(19)5-6-15(25-4)17(16)18(23)24/h5-6,14H,7-8H2,1-4H3
InChIKeyBGNFHTUCMHGRDB-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.45
Rot. Bonds4

About 7-fluoro-4-methoxy-3-oxo-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1H-isoindole-1-carbonitrile

7-fluoro-4-methoxy-3-oxo-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1H-isoindole-1-carbonitrile (PubChem CID 110448623) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 7-fluoro-4-methoxy-3-oxo-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name7-fluoro-4-methoxy-3-oxo-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1H-isoindole-1-carbonitrile
PubChem CID110448623
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name7-fluoro-4-methoxy-3-oxo-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1H-isoindole-1-carbonitrile
SMILESCOc1ccc(F)c2c1C(=O)N(CCc1c(C)nn(C)c1C)C2C#N
InChIInChI=1S/C18H19FN4O2/c1-10-12(11(2)22(3)21-10)7-8-23-14(9-20)16-13(19)5-6-15(25-4)17(16)18(23)24/h5-6,14H,7-8H2,1-4H3
InChIKeyBGNFHTUCMHGRDB-UHFFFAOYSA-N
XLogP2.45
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-fluoro-4-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448624
4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448294
N-[3-(7-chloro-1-cyano-4-methoxy-3-oxo-1H-isoindol-2-yl)propyl]formamide
CID 110449019
2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448248
2-[3-(diethylamino)propyl]-4-fluoro-3-oxo-1H-isoindole-1-carbonitrile
CID 110448130
6-methoxy-4-methyl-2-[(1-methylimidazol-2-yl)methyl]-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile
CID 110449326
2-(2-methoxy-4-methylphenoxy)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 86930066
3,5-dimethoxy-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
CID 86768030
3-(3,4-dimethoxyphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 53029162
N-[(2-methoxyphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 24574499
[1-(5-fluoro-2-methoxyphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethyl]hydrazine
CID 105330929
N-(2,4-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 17483732

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-methoxy-3-oxo-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1H-isoindole-1-carbonitrile?
The IUPAC name of 7-fluoro-4-methoxy-3-oxo-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1H-isoindole-1-carbonitrile (CID 110448623) is 7-fluoro-4-methoxy-3-oxo-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 7-fluoro-4-methoxy-3-oxo-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1H-isoindole-1-carbonitrile?
The canonical SMILES for 7-fluoro-4-methoxy-3-oxo-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1H-isoindole-1-carbonitrile is COc1ccc(F)c2c1C(=O)N(CCc1c(C)nn(C)c1C)C2C#N.
What is the InChIKey of 7-fluoro-4-methoxy-3-oxo-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1H-isoindole-1-carbonitrile?
The InChIKey is BGNFHTUCMHGRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-10-12(11(2)22(3)21-10)7-8-23-14(9-20)16-13(19)5-6-15(25-4)17(16)18(23)24/h5-6,14H,7-8H2,1-4H3.
What are the key properties of 7-fluoro-4-methoxy-3-oxo-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1H-isoindole-1-carbonitrile?
7-fluoro-4-methoxy-3-oxo-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1H-isoindole-1-carbonitrile has a molecular weight of 342.37 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-methoxy-3-oxo-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).