ethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate

C20H18N2O3 — CID 100975890

IUPACethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(C(C)=O)c1-c1ccccc1
InChIInChI=1S/C20H18N2O3/c1-3-25-20(24)18-17(15-10-6-4-7-11-15)19(14(2)23)22(21-18)16-12-8-5-9-13-16/h4-13H,3H2,1-2H3
InChIKeyIIOKHHDSKVGYFY-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.92
Rot. Bonds5

About ethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate

ethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate (PubChem CID 100975890) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is ethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate
PubChem CID100975890
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Nameethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(C(C)=O)c1-c1ccccc1
InChIInChI=1S/C20H18N2O3/c1-3-25-20(24)18-17(15-10-6-4-7-11-15)19(14(2)23)22(21-18)16-12-8-5-9-13-16/h4-13H,3H2,1-2H3
InChIKeyIIOKHHDSKVGYFY-UHFFFAOYSA-N
XLogP3.92
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-acetyl-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
CID 851059
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
diethyl 5-(tert-butylamino)-1-phenylpyrazole-3,4-dicarboxylate
CID 135063688
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate
CID 893054
ethyl 4-bromo-5-(3-chlorophenyl)-1-phenylpyrazole-3-carboxylate
CID 67032370
4-(2-ethoxy-2-oxoethyl)-1,5-diphenylpyrazole-3-carboxylic acid
CID 59581391
ethyl 3-acetyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carboxylate
CID 134910091
ethyl 7-oxo-1,6-diphenyl-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 11566693
ethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate
CID 52951025

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate (CID 100975890) is ethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(C(C)=O)c1-c1ccccc1.
What is the InChIKey of ethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate?
The InChIKey is IIOKHHDSKVGYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-3-25-20(24)18-17(15-10-6-4-7-11-15)19(14(2)23)22(21-18)16-12-8-5-9-13-16/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate?
ethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate is sourced from PubChem (CID 100975890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).