ethyl 5-(3-methylbenzoyl)oxy-1-phenylpyrazole-3-carboxylate

C20H18N2O4 — CID 15991389

IUPACethyl 5-(3-methylbenzoyl)oxy-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OC(=O)c2cccc(C)c2)n(-c2ccccc2)n1
InChIInChI=1S/C20H18N2O4/c1-3-25-20(24)17-13-18(22(21-17)16-10-5-4-6-11-16)26-19(23)15-9-7-8-14(2)12-15/h4-13H,3H2,1-2H3
InChIKeyBMSLGDZNCSVBGB-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.58
Rot. Bonds5

About ethyl 5-(3-methylbenzoyl)oxy-1-phenylpyrazole-3-carboxylate

ethyl 5-(3-methylbenzoyl)oxy-1-phenylpyrazole-3-carboxylate (PubChem CID 15991389) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is ethyl 5-(3-methylbenzoyl)oxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-methylbenzoyl)oxy-1-phenylpyrazole-3-carboxylate
PubChem CID15991389
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Nameethyl 5-(3-methylbenzoyl)oxy-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OC(=O)c2cccc(C)c2)n(-c2ccccc2)n1
InChIInChI=1S/C20H18N2O4/c1-3-25-20(24)17-13-18(22(21-17)16-10-5-4-6-11-16)26-19(23)15-9-7-8-14(2)12-15/h4-13H,3H2,1-2H3
InChIKeyBMSLGDZNCSVBGB-UHFFFAOYSA-N
XLogP3.58
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methoxyphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 750186
ethyl 5-(benzoyloxy)-1-phenyl-1H-pyrazole-3-carboxylate
CID 1251498
5-(4-Ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
CID 127047005
1-(4-Phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid
CID 127047006
ethyl 5-[(2-methoxybenzoyl)oxy]-1-phenyl-1H-pyrazole-3-carboxylate
CID 1256813
ethyl 5-[(3-nitrobenzoyl)oxy]-1-phenyl-1H-pyrazole-3-carboxylate
CID 1258375
Ethyl 5-(4-methoxybenzoyloxy)-1-phenyl-1H-pyrazole-3-carboxylate
CID 15991386
Ethyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate
CID 118736199
Propyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate
CID 118736203
Ethyl 5-(4-chlorobenzoyloxy)-1-phenyl-1H-pyrazole-3-carboxylate
CID 15991387
2-[5-ethoxycarbonyl-3-(4-methoxyphenyl)pyrazol-1-yl]benzoic Acid
CID 2347867
5-(4-ethoxyphenyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 2771353

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methylbenzoyl)oxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(3-methylbenzoyl)oxy-1-phenylpyrazole-3-carboxylate (CID 15991389) is ethyl 5-(3-methylbenzoyl)oxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-methylbenzoyl)oxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3-methylbenzoyl)oxy-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1cc(OC(=O)c2cccc(C)c2)n(-c2ccccc2)n1.
What is the InChIKey of ethyl 5-(3-methylbenzoyl)oxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is BMSLGDZNCSVBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-3-25-20(24)17-13-18(22(21-17)16-10-5-4-6-11-16)26-19(23)15-9-7-8-14(2)12-15/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 5-(3-methylbenzoyl)oxy-1-phenylpyrazole-3-carboxylate?
ethyl 5-(3-methylbenzoyl)oxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methylbenzoyl)oxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 15991389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).