[2-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate

C15H11Cl2N3O3 — CID 22769261

IUPAC[2-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate
SMILESCc1cc(OC(=O)c2ncco2)n(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C15H11Cl2N3O3/c1-9-6-13(23-15(21)14-18-4-5-22-14)20(19-9)8-10-2-3-11(16)12(17)7-10/h2-7H,8H2,1H3
InChIKeyYBLRRBVGEPLLED-UHFFFAOYSA-N
MW352.18 g/mol
LogP3.75
Rot. Bonds4

About [2-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate

[2-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate (PubChem CID 22769261) has the molecular formula C15H11Cl2N3O3 and a molecular weight of 352.18 g/mol. Its IUPAC name is [2-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate.

Molecular Properties

Compound Name[2-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate
PubChem CID22769261
Molecular FormulaC15H11Cl2N3O3
Molecular Weight352.18 g/mol
Exact Mass351.02
IUPAC Name[2-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate
SMILESCc1cc(OC(=O)c2ncco2)n(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C15H11Cl2N3O3/c1-9-6-13(23-15(21)14-18-4-5-22-14)20(19-9)8-10-2-3-11(16)12(17)7-10/h2-7H,8H2,1H3
InChIKeyYBLRRBVGEPLLED-UHFFFAOYSA-N
XLogP3.75
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate?
The IUPAC name of [2-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate (CID 22769261) is [2-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate.
What is the SMILES notation for [2-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate?
The canonical SMILES for [2-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate is Cc1cc(OC(=O)c2ncco2)n(Cc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of [2-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate?
The InChIKey is YBLRRBVGEPLLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O3/c1-9-6-13(23-15(21)14-18-4-5-22-14)20(19-9)8-10-2-3-11(16)12(17)7-10/h2-7H,8H2,1H3.
What are the key properties of [2-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate?
[2-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate has a molecular weight of 352.18 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate is sourced from PubChem (CID 22769261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).