ethyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-phenylpyrazole-5-carboxylate

C17H17N3O3 — CID 24980579

IUPACethyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nn1Cc1cc(C)no1
InChIInChI=1S/C17H17N3O3/c1-3-22-17(21)16-10-15(13-7-5-4-6-8-13)18-20(16)11-14-9-12(2)19-23-14/h4-10H,3,11H2,1-2H3
InChIKeyHKNHUBBFCNXACN-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.07
Rot. Bonds5

About ethyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-phenylpyrazole-5-carboxylate

ethyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-phenylpyrazole-5-carboxylate (PubChem CID 24980579) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-phenylpyrazole-5-carboxylate
PubChem CID24980579
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Nameethyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nn1Cc1cc(C)no1
InChIInChI=1S/C17H17N3O3/c1-3-22-17(21)16-10-15(13-7-5-4-6-8-13)18-20(16)11-14-9-12(2)19-23-14/h4-10H,3,11H2,1-2H3
InChIKeyHKNHUBBFCNXACN-UHFFFAOYSA-N
XLogP3.07
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-phenylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-phenylpyrazole-5-carboxylate (CID 24980579) is ethyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-phenylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-phenylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-phenylpyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccccc2)nn1Cc1cc(C)no1.
What is the InChIKey of ethyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-phenylpyrazole-5-carboxylate?
The InChIKey is HKNHUBBFCNXACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-3-22-17(21)16-10-15(13-7-5-4-6-8-13)18-20(16)11-14-9-12(2)19-23-14/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-phenylpyrazole-5-carboxylate?
ethyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-phenylpyrazole-5-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 24980579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).