(2-chloro-4-cyano-6-ethoxyphenyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

C20H17ClN4O3 — CID 55669197

IUPAC(2-chloro-4-cyano-6-ethoxyphenyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)c1ccc(-n2nc(C)cc2C)nc1
InChIInChI=1S/C20H17ClN4O3/c1-4-27-17-9-14(10-22)8-16(21)19(17)28-20(26)15-5-6-18(23-11-15)25-13(3)7-12(2)24-25/h5-9,11H,4H2,1-3H3
InChIKeyFMXOIUMSFXTMTN-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.03
Rot. Bonds5

About (2-chloro-4-cyano-6-ethoxyphenyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

(2-chloro-4-cyano-6-ethoxyphenyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (PubChem CID 55669197) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is (2-chloro-4-cyano-6-ethoxyphenyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name(2-chloro-4-cyano-6-ethoxyphenyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
PubChem CID55669197
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name(2-chloro-4-cyano-6-ethoxyphenyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)c1ccc(-n2nc(C)cc2C)nc1
InChIInChI=1S/C20H17ClN4O3/c1-4-27-17-9-14(10-22)8-16(21)19(17)28-20(26)15-5-6-18(23-11-15)25-13(3)7-12(2)24-25/h5-9,11H,4H2,1-3H3
InChIKeyFMXOIUMSFXTMTN-UHFFFAOYSA-N
XLogP4.03
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate
CID 8624270
(2,4-dichlorophenyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55667631
(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8624290
(2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate
CID 55757496
butyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55703799
propan-2-yl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644847
(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55597520
(2-chloro-4-cyano-6-ethoxyphenyl) 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoate
CID 55377146
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 30870537
(2-oxo-2-propan-2-yloxyethyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704824
(3-chlorophenyl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 46428242
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 46428022

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (CID 55669197) is (2-chloro-4-cyano-6-ethoxyphenyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for (2-chloro-4-cyano-6-ethoxyphenyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for (2-chloro-4-cyano-6-ethoxyphenyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is CCOc1cc(C#N)cc(Cl)c1OC(=O)c1ccc(-n2nc(C)cc2C)nc1.
What is the InChIKey of (2-chloro-4-cyano-6-ethoxyphenyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The InChIKey is FMXOIUMSFXTMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-4-27-17-9-14(10-22)8-16(21)19(17)28-20(26)15-5-6-18(23-11-15)25-13(3)7-12(2)24-25/h5-9,11H,4H2,1-3H3.
What are the key properties of (2-chloro-4-cyano-6-ethoxyphenyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
(2-chloro-4-cyano-6-ethoxyphenyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate has a molecular weight of 396.83 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyano-6-ethoxyphenyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 55669197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).