2-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile

C22H14F3N5O2 — CID 135355338

IUPAC2-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(OC(F)F)nc2)cc1=O
InChIInChI=1S/C22H14F3N5O2/c1-29-12-17(14-10-28-30(11-14)19-4-2-3-18(23)16(19)8-26)15(7-21(29)31)13-5-6-20(27-9-13)32-22(24)25/h2-7,9-12,22H,1H3
InChIKeyVBSYPAHQYIPCHS-UHFFFAOYSA-N
MW437.38 g/mol
LogP3.91
Rot. Bonds5

About 2-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile

2-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile (PubChem CID 135355338) has the molecular formula C22H14F3N5O2 and a molecular weight of 437.38 g/mol. Its IUPAC name is 2-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
PubChem CID135355338
Molecular FormulaC22H14F3N5O2
Molecular Weight437.38 g/mol
Exact Mass437.11
IUPAC Name2-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(OC(F)F)nc2)cc1=O
InChIInChI=1S/C22H14F3N5O2/c1-29-12-17(14-10-28-30(11-14)19-4-2-3-18(23)16(19)8-26)15(7-21(29)31)13-5-6-20(27-9-13)32-22(24)25/h2-7,9-12,22H,1H3
InChIKeyVBSYPAHQYIPCHS-UHFFFAOYSA-N
XLogP3.91
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile (CID 135355338) is 2-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile is Cn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(OC(F)F)nc2)cc1=O.
What is the InChIKey of 2-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The InChIKey is VBSYPAHQYIPCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O2/c1-29-12-17(14-10-28-30(11-14)19-4-2-3-18(23)16(19)8-26)15(7-21(29)31)13-5-6-20(27-9-13)32-22(24)25/h2-7,9-12,22H,1H3.
What are the key properties of 2-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
2-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile has a molecular weight of 437.38 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 135355338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).