(5-methyl-1,2-oxazol-3-yl)methyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate

C22H18ClN3O3 — CID 9128882

IUPAC(5-methyl-1,2-oxazol-3-yl)methyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate
SMILESCc1cc(COC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)no1
InChIInChI=1S/C22H18ClN3O3/c1-15-11-19(25-29-15)14-28-21(27)12-17-13-26(20-5-3-2-4-6-20)24-22(17)16-7-9-18(23)10-8-16/h2-11,13H,12,14H2,1H3
InChIKeyFWFHKFWALHLXHE-UHFFFAOYSA-N
MW407.86 g/mol
LogP4.78
Rot. Bonds6

About (5-methyl-1,2-oxazol-3-yl)methyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate

(5-methyl-1,2-oxazol-3-yl)methyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate (PubChem CID 9128882) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)methyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)methyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate
PubChem CID9128882
Molecular FormulaC22H18ClN3O3
Molecular Weight407.86 g/mol
Exact Mass407.10
IUPAC Name(5-methyl-1,2-oxazol-3-yl)methyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate
SMILESCc1cc(COC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)no1
InChIInChI=1S/C22H18ClN3O3/c1-15-11-19(25-29-15)14-28-21(27)12-17-13-26(20-5-3-2-4-6-20)24-22(17)16-7-9-18(23)10-8-16/h2-11,13H,12,14H2,1H3
InChIKeyFWFHKFWALHLXHE-UHFFFAOYSA-N
XLogP4.78
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate (CID 9128882) is (5-methyl-1,2-oxazol-3-yl)methyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)methyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)methyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate is Cc1cc(COC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)no1.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)methyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate?
The InChIKey is FWFHKFWALHLXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c1-15-11-19(25-29-15)14-28-21(27)12-17-13-26(20-5-3-2-4-6-20)24-22(17)16-7-9-18(23)10-8-16/h2-11,13H,12,14H2,1H3.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)methyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate?
(5-methyl-1,2-oxazol-3-yl)methyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate has a molecular weight of 407.86 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)methyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate is sourced from PubChem (CID 9128882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).