(1-ethoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate

C19H19ClFN3O4 — CID 20718464

IUPAC(1-ethoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate
SMILESCCOC(=O)C(C)(C)OC(=O)c1cc(-c2nn(C)c(C#N)c2C)c(F)cc1Cl
InChIInChI=1S/C19H19ClFN3O4/c1-6-27-18(26)19(3,4)28-17(25)11-7-12(14(21)8-13(11)20)16-10(2)15(9-22)24(5)23-16/h7-8H,6H2,1-5H3
InChIKeyNTFLLGNZXMNPNY-UHFFFAOYSA-N
MW407.83 g/mol
LogP3.56
Rot. Bonds5

About (1-ethoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate

(1-ethoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate (PubChem CID 20718464) has the molecular formula C19H19ClFN3O4 and a molecular weight of 407.83 g/mol. Its IUPAC name is (1-ethoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate.

Molecular Properties

Compound Name(1-ethoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate
PubChem CID20718464
Molecular FormulaC19H19ClFN3O4
Molecular Weight407.83 g/mol
Exact Mass407.10
IUPAC Name(1-ethoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate
SMILESCCOC(=O)C(C)(C)OC(=O)c1cc(-c2nn(C)c(C#N)c2C)c(F)cc1Cl
InChIInChI=1S/C19H19ClFN3O4/c1-6-27-18(26)19(3,4)28-17(25)11-7-12(14(21)8-13(11)20)16-10(2)15(9-22)24(5)23-16/h7-8H,6H2,1-5H3
InChIKeyNTFLLGNZXMNPNY-UHFFFAOYSA-N
XLogP3.56
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate?
The IUPAC name of (1-ethoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate (CID 20718464) is (1-ethoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate.
What is the SMILES notation for (1-ethoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate?
The canonical SMILES for (1-ethoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate is CCOC(=O)C(C)(C)OC(=O)c1cc(-c2nn(C)c(C#N)c2C)c(F)cc1Cl.
What is the InChIKey of (1-ethoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate?
The InChIKey is NTFLLGNZXMNPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O4/c1-6-27-18(26)19(3,4)28-17(25)11-7-12(14(21)8-13(11)20)16-10(2)15(9-22)24(5)23-16/h7-8H,6H2,1-5H3.
What are the key properties of (1-ethoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate?
(1-ethoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate has a molecular weight of 407.83 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate is sourced from PubChem (CID 20718464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).