ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate

C17H20N2O3 — CID 71568268

IUPACethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1C(C)(C)CC=O
InChIInChI=1S/C17H20N2O3/c1-4-22-16(21)14-12-18-19(13-8-6-5-7-9-13)15(14)17(2,3)10-11-20/h5-9,11-12H,4,10H2,1-3H3
InChIKeyPCSSKJIHXMEJTE-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.92
Rot. Bonds6

About ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate

ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate (PubChem CID 71568268) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate
PubChem CID71568268
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nameethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1C(C)(C)CC=O
InChIInChI=1S/C17H20N2O3/c1-4-22-16(21)14-12-18-19(13-8-6-5-7-9-13)15(14)17(2,3)10-11-20/h5-9,11-12H,4,10H2,1-3H3
InChIKeyPCSSKJIHXMEJTE-UHFFFAOYSA-N
XLogP2.92
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 71568556
ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-phenylpyrazole-4-carboxylate
CID 71567630
ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate
CID 71567359
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 108761383
ethyl 4-formyl-1-phenylpyrazole-5-carboxylate
CID 112757155
ethyl 5-isothiocyanato-1-phenylpyrazole-4-carboxylate
CID 44818413
ethyl 2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoate
CID 38074348
ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602
ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylate
CID 71567764
ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074479

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate (CID 71568268) is ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1C(C)(C)CC=O.
What is the InChIKey of ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is PCSSKJIHXMEJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-4-22-16(21)14-12-18-19(13-8-6-5-7-9-13)15(14)17(2,3)10-11-20/h5-9,11-12H,4,10H2,1-3H3.
What are the key properties of ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate?
ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 71568268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).