4-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C20H16F4N4O2 — CID 168585538

IUPAC4-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1Cn1nc(C(F)F)cc1C(F)F
InChIInChI=1S/C20H16F4N4O2/c1-10-5-13(14(8-25)20(29)26-10)11-3-4-17(30-2)12(6-11)9-28-16(19(23)24)7-15(27-28)18(21)22/h3-7,18-19H,9H2,1-2H3,(H,26,29)
InChIKeyRVEJQBAYPHTUPX-UHFFFAOYSA-N
MW420.37 g/mol
LogP4.35
Rot. Bonds6

About 4-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168585538) has the molecular formula C20H16F4N4O2 and a molecular weight of 420.37 g/mol. Its IUPAC name is 4-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168585538
Molecular FormulaC20H16F4N4O2
Molecular Weight420.37 g/mol
Exact Mass420.12
IUPAC Name4-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1Cn1nc(C(F)F)cc1C(F)F
InChIInChI=1S/C20H16F4N4O2/c1-10-5-13(14(8-25)20(29)26-10)11-3-4-17(30-2)12(6-11)9-28-16(19(23)24)7-15(27-28)18(21)22/h3-7,18-19H,9H2,1-2H3,(H,26,29)
InChIKeyRVEJQBAYPHTUPX-UHFFFAOYSA-N
XLogP4.35
TPSA83.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168585538) is 4-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is COc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1Cn1nc(C(F)F)cc1C(F)F.
What is the InChIKey of 4-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is RVEJQBAYPHTUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O2/c1-10-5-13(14(8-25)20(29)26-10)11-3-4-17(30-2)12(6-11)9-28-16(19(23)24)7-15(27-28)18(21)22/h3-7,18-19H,9H2,1-2H3,(H,26,29).
What are the key properties of 4-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 420.37 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168585538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).