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

C16H13Cl2N3O3 — CID 21314248

IUPAC[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate
SMILESCc1cc(OC(=O)c2ncco2)n(C(C)c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H13Cl2N3O3/c1-9-7-14(24-16(22)15-19-5-6-23-15)21(20-9)10(2)11-3-4-12(17)13(18)8-11/h3-8,10H,1-2H3
InChIKeyRUQXDZDYBLEMPZ-UHFFFAOYSA-N
MW366.20 g/mol
LogP4.31
Rot. Bonds4

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

[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate (PubChem CID 21314248) has the molecular formula C16H13Cl2N3O3 and a molecular weight of 366.20 g/mol. Its IUPAC name is [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate
PubChem CID21314248
Molecular FormulaC16H13Cl2N3O3
Molecular Weight366.20 g/mol
Exact Mass365.03
IUPAC Name[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate
SMILESCc1cc(OC(=O)c2ncco2)n(C(C)c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H13Cl2N3O3/c1-9-7-14(24-16(22)15-19-5-6-23-15)21(20-9)10(2)11-3-4-12(17)13(18)8-11/h3-8,10H,1-2H3
InChIKeyRUQXDZDYBLEMPZ-UHFFFAOYSA-N
XLogP4.31
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate?
The IUPAC name of [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate (CID 21314248) is [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate.
What is the SMILES notation for [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate?
The canonical SMILES for [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate is Cc1cc(OC(=O)c2ncco2)n(C(C)c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate?
The InChIKey is RUQXDZDYBLEMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O3/c1-9-7-14(24-16(22)15-19-5-6-23-15)21(20-9)10(2)11-3-4-12(17)13(18)8-11/h3-8,10H,1-2H3.
What are the key properties of [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate?
[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate has a molecular weight of 366.20 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate is sourced from PubChem (CID 21314248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).