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

C19H19FN4O2 — CID 151996422

IUPAC3-[5-fluoro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCOC1(c2ncc(F)cc2-c2cnn(C)c2)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C19H19FN4O2/c1-18(2)11-19(26-4,6-12(7-21)17(18)25)16-15(5-14(20)9-22-16)13-8-23-24(3)10-13/h5-6,8-10H,11H2,1-4H3
InChIKeyUFTRYWQICMMERY-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.91
Rot. Bonds3

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

3-[5-fluoro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 151996422) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is 3-[5-fluoro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-[5-fluoro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
PubChem CID151996422
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Name3-[5-fluoro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCOC1(c2ncc(F)cc2-c2cnn(C)c2)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C19H19FN4O2/c1-18(2)11-19(26-4,6-12(7-21)17(18)25)16-15(5-14(20)9-22-16)13-8-23-24(3)10-13/h5-6,8-10H,11H2,1-4H3
InChIKeyUFTRYWQICMMERY-UHFFFAOYSA-N
XLogP2.91
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 3-[5-fluoro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (CID 151996422) is 3-[5-fluoro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 3-[5-fluoro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 3-[5-fluoro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is COC1(c2ncc(F)cc2-c2cnn(C)c2)C=C(C#N)C(=O)C(C)(C)C1.
What is the InChIKey of 3-[5-fluoro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is UFTRYWQICMMERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-18(2)11-19(26-4,6-12(7-21)17(18)25)16-15(5-14(20)9-22-16)13-8-23-24(3)10-13/h5-6,8-10H,11H2,1-4H3.
What are the key properties of 3-[5-fluoro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
3-[5-fluoro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 354.39 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 151996422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).