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

C27H19Cl2N3O3 — CID 57316180

IUPAC[1-[1-(3,4-dichlorophenyl)ethyl]-3,4-diphenylpyrazol-5-yl] 1,3-oxazole-2-carboxylate
SMILESCC(c1ccc(Cl)c(Cl)c1)n1nc(-c2ccccc2)c(-c2ccccc2)c1OC(=O)c1ncco1
InChIInChI=1S/C27H19Cl2N3O3/c1-17(20-12-13-21(28)22(29)16-20)32-26(35-27(33)25-30-14-15-34-25)23(18-8-4-2-5-9-18)24(31-32)19-10-6-3-7-11-19/h2-17H,1H3
InChIKeyBIUGOXLGZNPLEV-UHFFFAOYSA-N
MW504.37 g/mol
LogP7.34
Rot. Bonds6

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

[1-[1-(3,4-dichlorophenyl)ethyl]-3,4-diphenylpyrazol-5-yl] 1,3-oxazole-2-carboxylate (PubChem CID 57316180) has the molecular formula C27H19Cl2N3O3 and a molecular weight of 504.37 g/mol. Its IUPAC name is [1-[1-(3,4-dichlorophenyl)ethyl]-3,4-diphenylpyrazol-5-yl] 1,3-oxazole-2-carboxylate.

Molecular Properties

Compound Name[1-[1-(3,4-dichlorophenyl)ethyl]-3,4-diphenylpyrazol-5-yl] 1,3-oxazole-2-carboxylate
PubChem CID57316180
Molecular FormulaC27H19Cl2N3O3
Molecular Weight504.37 g/mol
Exact Mass503.08
IUPAC Name[1-[1-(3,4-dichlorophenyl)ethyl]-3,4-diphenylpyrazol-5-yl] 1,3-oxazole-2-carboxylate
SMILESCC(c1ccc(Cl)c(Cl)c1)n1nc(-c2ccccc2)c(-c2ccccc2)c1OC(=O)c1ncco1
InChIInChI=1S/C27H19Cl2N3O3/c1-17(20-12-13-21(28)22(29)16-20)32-26(35-27(33)25-30-14-15-34-25)23(18-8-4-2-5-9-18)24(31-32)19-10-6-3-7-11-19/h2-17H,1H3
InChIKeyBIUGOXLGZNPLEV-UHFFFAOYSA-N
XLogP7.34
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.37
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(3,4-dichlorophenyl)ethyl]-3,4-diphenylpyrazol-5-yl] 1,3-oxazole-2-carboxylate?
The IUPAC name of [1-[1-(3,4-dichlorophenyl)ethyl]-3,4-diphenylpyrazol-5-yl] 1,3-oxazole-2-carboxylate (CID 57316180) is [1-[1-(3,4-dichlorophenyl)ethyl]-3,4-diphenylpyrazol-5-yl] 1,3-oxazole-2-carboxylate.
What is the SMILES notation for [1-[1-(3,4-dichlorophenyl)ethyl]-3,4-diphenylpyrazol-5-yl] 1,3-oxazole-2-carboxylate?
The canonical SMILES for [1-[1-(3,4-dichlorophenyl)ethyl]-3,4-diphenylpyrazol-5-yl] 1,3-oxazole-2-carboxylate is CC(c1ccc(Cl)c(Cl)c1)n1nc(-c2ccccc2)c(-c2ccccc2)c1OC(=O)c1ncco1.
What is the InChIKey of [1-[1-(3,4-dichlorophenyl)ethyl]-3,4-diphenylpyrazol-5-yl] 1,3-oxazole-2-carboxylate?
The InChIKey is BIUGOXLGZNPLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2N3O3/c1-17(20-12-13-21(28)22(29)16-20)32-26(35-27(33)25-30-14-15-34-25)23(18-8-4-2-5-9-18)24(31-32)19-10-6-3-7-11-19/h2-17H,1H3.
What are the key properties of [1-[1-(3,4-dichlorophenyl)ethyl]-3,4-diphenylpyrazol-5-yl] 1,3-oxazole-2-carboxylate?
[1-[1-(3,4-dichlorophenyl)ethyl]-3,4-diphenylpyrazol-5-yl] 1,3-oxazole-2-carboxylate has a molecular weight of 504.37 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(3,4-dichlorophenyl)ethyl]-3,4-diphenylpyrazol-5-yl] 1,3-oxazole-2-carboxylate is sourced from PubChem (CID 57316180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).