methyl 1-(2-acetyloxyethyl)-5-methyl-3-phenylpyrazole-4-carboxylate

C16H18N2O4 — CID 70536884

IUPACmethyl 1-(2-acetyloxyethyl)-5-methyl-3-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)nn(CCOC(C)=O)c1C
InChIInChI=1S/C16H18N2O4/c1-11-14(16(20)21-3)15(13-7-5-4-6-8-13)17-18(11)9-10-22-12(2)19/h4-8H,9-10H2,1-3H3
InChIKeyVOWFKUIPCJMJOI-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.21
Rot. Bonds5

About methyl 1-(2-acetyloxyethyl)-5-methyl-3-phenylpyrazole-4-carboxylate

methyl 1-(2-acetyloxyethyl)-5-methyl-3-phenylpyrazole-4-carboxylate (PubChem CID 70536884) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 1-(2-acetyloxyethyl)-5-methyl-3-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-acetyloxyethyl)-5-methyl-3-phenylpyrazole-4-carboxylate
PubChem CID70536884
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl 1-(2-acetyloxyethyl)-5-methyl-3-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)nn(CCOC(C)=O)c1C
InChIInChI=1S/C16H18N2O4/c1-11-14(16(20)21-3)15(13-7-5-4-6-8-13)17-18(11)9-10-22-12(2)19/h4-8H,9-10H2,1-3H3
InChIKeyVOWFKUIPCJMJOI-UHFFFAOYSA-N
XLogP2.21
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-acetyloxyethyl)-5-methyl-3-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 1-(2-acetyloxyethyl)-5-methyl-3-phenylpyrazole-4-carboxylate (CID 70536884) is methyl 1-(2-acetyloxyethyl)-5-methyl-3-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2-acetyloxyethyl)-5-methyl-3-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 1-(2-acetyloxyethyl)-5-methyl-3-phenylpyrazole-4-carboxylate is COC(=O)c1c(-c2ccccc2)nn(CCOC(C)=O)c1C.
What is the InChIKey of methyl 1-(2-acetyloxyethyl)-5-methyl-3-phenylpyrazole-4-carboxylate?
The InChIKey is VOWFKUIPCJMJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11-14(16(20)21-3)15(13-7-5-4-6-8-13)17-18(11)9-10-22-12(2)19/h4-8H,9-10H2,1-3H3.
What are the key properties of methyl 1-(2-acetyloxyethyl)-5-methyl-3-phenylpyrazole-4-carboxylate?
methyl 1-(2-acetyloxyethyl)-5-methyl-3-phenylpyrazole-4-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-acetyloxyethyl)-5-methyl-3-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 70536884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).