[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C22H22ClN3O3 — CID 55305206

IUPAC[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)C(=O)c3ccc(C)c(C)c3)n2)n1
InChIInChI=1S/C22H22ClN3O3/c1-12-6-7-17(10-13(12)2)21(27)16(5)29-22(28)20-18(23)8-9-19(24-20)26-15(4)11-14(3)25-26/h6-11,16H,1-5H3
InChIKeyYEGAXKXKJZQGAZ-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.58
Rot. Bonds5

About [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55305206) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID55305206
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)C(=O)c3ccc(C)c(C)c3)n2)n1
InChIInChI=1S/C22H22ClN3O3/c1-12-6-7-17(10-13(12)2)21(27)16(5)29-22(28)20-18(23)8-9-19(24-20)26-15(4)11-14(3)25-26/h6-11,16H,1-5H3
InChIKeyYEGAXKXKJZQGAZ-UHFFFAOYSA-N
XLogP4.58
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55305206) is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)C(=O)c3ccc(C)c(C)c3)n2)n1.
What is the InChIKey of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is YEGAXKXKJZQGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-12-6-7-17(10-13(12)2)21(27)16(5)29-22(28)20-18(23)8-9-19(24-20)26-15(4)11-14(3)25-26/h6-11,16H,1-5H3.
What are the key properties of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 411.89 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55305206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).