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

C17H15Cl2N3O3 — CID 70601243

IUPAC[2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate
SMILESCc1nn(C(C)c2ccc(Cl)c(Cl)c2)c(OC(=O)c2ncco2)c1C
InChIInChI=1S/C17H15Cl2N3O3/c1-9-10(2)21-22(11(3)12-4-5-13(18)14(19)8-12)16(9)25-17(23)15-20-6-7-24-15/h4-8,11H,1-3H3
InChIKeyFCTUSIQKUIYKKN-UHFFFAOYSA-N
MW380.23 g/mol
LogP4.62
Rot. Bonds4

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

[2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate (PubChem CID 70601243) has the molecular formula C17H15Cl2N3O3 and a molecular weight of 380.23 g/mol. Its IUPAC name is [2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate
PubChem CID70601243
Molecular FormulaC17H15Cl2N3O3
Molecular Weight380.23 g/mol
Exact Mass379.05
IUPAC Name[2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate
SMILESCc1nn(C(C)c2ccc(Cl)c(Cl)c2)c(OC(=O)c2ncco2)c1C
InChIInChI=1S/C17H15Cl2N3O3/c1-9-10(2)21-22(11(3)12-4-5-13(18)14(19)8-12)16(9)25-17(23)15-20-6-7-24-15/h4-8,11H,1-3H3
InChIKeyFCTUSIQKUIYKKN-UHFFFAOYSA-N
XLogP4.62
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 54.62
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]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate?
The IUPAC name of [2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate (CID 70601243) is [2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate.
What is the SMILES notation for [2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate?
The canonical SMILES for [2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate is Cc1nn(C(C)c2ccc(Cl)c(Cl)c2)c(OC(=O)c2ncco2)c1C.
What is the InChIKey of [2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate?
The InChIKey is FCTUSIQKUIYKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O3/c1-9-10(2)21-22(11(3)12-4-5-13(18)14(19)8-12)16(9)25-17(23)15-20-6-7-24-15/h4-8,11H,1-3H3.
What are the key properties of [2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate?
[2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate has a molecular weight of 380.23 g/mol, XLogP of 4.62, 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]-4,5-dimethylpyrazol-3-yl] 1,3-oxazole-2-carboxylate is sourced from PubChem (CID 70601243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).