3-[3-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile

C20H21FN4O2 — CID 146778235

IUPAC3-[3-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCOC1(c2ncc(F)cc2-c2cn(C)nc2C)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C20H21FN4O2/c1-12-16(10-25(4)24-12)15-6-14(21)9-23-17(15)20(27-5)7-13(8-22)18(26)19(2,3)11-20/h6-7,9-10H,11H2,1-5H3
InChIKeyRTDLQFZIRLBAMZ-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.22
Rot. Bonds3

About 3-[3-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile

3-[3-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 146778235) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-[3-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-[3-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
PubChem CID146778235
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name3-[3-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCOC1(c2ncc(F)cc2-c2cn(C)nc2C)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C20H21FN4O2/c1-12-16(10-25(4)24-12)15-6-14(21)9-23-17(15)20(27-5)7-13(8-22)18(26)19(2,3)11-20/h6-7,9-10H,11H2,1-5H3
InChIKeyRTDLQFZIRLBAMZ-UHFFFAOYSA-N
XLogP3.22
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 3-[3-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (CID 146778235) is 3-[3-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 3-[3-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 3-[3-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is COC1(c2ncc(F)cc2-c2cn(C)nc2C)C=C(C#N)C(=O)C(C)(C)C1.
What is the InChIKey of 3-[3-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is RTDLQFZIRLBAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-12-16(10-25(4)24-12)15-6-14(21)9-23-17(15)20(27-5)7-13(8-22)18(26)19(2,3)11-20/h6-7,9-10H,11H2,1-5H3.
What are the key properties of 3-[3-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
3-[3-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 368.41 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 146778235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).