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

C22H14ClF2N5O2 — CID 135355417

IUPAC2-chloro-6-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(Cl)c3C#N)c2)c(-c2ccc(OC(F)F)nc2)cc1=O
InChIInChI=1S/C22H14ClF2N5O2/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
InChIKeyVSHFCRCPSJMVIT-UHFFFAOYSA-N
MW453.84 g/mol
LogP4.43
Rot. Bonds5

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

2-chloro-6-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355417) has the molecular formula C22H14ClF2N5O2 and a molecular weight of 453.84 g/mol. Its IUPAC name is 2-chloro-6-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355417
Molecular FormulaC22H14ClF2N5O2
Molecular Weight453.84 g/mol
Exact Mass453.08
IUPAC Name2-chloro-6-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(Cl)c3C#N)c2)c(-c2ccc(OC(F)F)nc2)cc1=O
InChIInChI=1S/C22H14ClF2N5O2/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
InChIKeyVSHFCRCPSJMVIT-UHFFFAOYSA-N
XLogP4.43
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.84
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-chloro-6-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-chloro-6-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355417) is 2-chloro-6-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-6-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is Cn1cc(-c2cnn(-c3cccc(Cl)c3C#N)c2)c(-c2ccc(OC(F)F)nc2)cc1=O.
What is the InChIKey of 2-chloro-6-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is VSHFCRCPSJMVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF2N5O2/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-chloro-6-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-chloro-6-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 453.84 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[4-[6-(difluoromethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).