ethyl 1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate

C17H27N3O4 — CID 91067381

IUPACethyl 1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C=CC(C)(C)NC(C)=O)c1OCC(C)C
InChIInChI=1S/C17H27N3O4/c1-7-23-16(22)14-10-18-20(15(14)24-11-12(2)3)9-8-17(5,6)19-13(4)21/h8-10,12H,7,11H2,1-6H3,(H,19,21)
InChIKeyZGKIWHROMJMDRL-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.48
Rot. Bonds8

About ethyl 1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate

ethyl 1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate (PubChem CID 91067381) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl 1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate
PubChem CID91067381
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Nameethyl 1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C=CC(C)(C)NC(C)=O)c1OCC(C)C
InChIInChI=1S/C17H27N3O4/c1-7-23-16(22)14-10-18-20(15(14)24-11-12(2)3)9-8-17(5,6)19-13(4)21/h8-10,12H,7,11H2,1-6H3,(H,19,21)
InChIKeyZGKIWHROMJMDRL-UHFFFAOYSA-N
XLogP2.48
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylate
CID 57766276
1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid
CID 59496051
1-(4-Fluoro-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylic acid
CID 72307691
Ethyl 1-(4-fluoro-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate
CID 90802692
methyl 1-[(3S)-3-fluorobutan-2-yl]-5-(2-methoxyethoxy)pyrazole-4-carboxylate
CID 130223313
Fluoro 1-(3-acetamido-2-bromo-3-methylbutyl)-5-(2-methylbutoxy)pyrazole-4-carboxylate
CID 144441145
Fluoro 1-(3-methylbut-2-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate
CID 144441148
Fluoro 1-(3-methylbut-2-enyl)-5-propoxypyrazole-4-carboxylate
CID 144441153
Fluoro 1-(3-acetamido-2-bromo-3-methylbutyl)-5-propoxypyrazole-4-carboxylate
CID 144441158
ethyl 5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate
CID 178546440
ethyl 1-(2,2-difluoroethyl)-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyrazole-4-carboxylate
CID 178546540
fluoro 1-[(E)-3-formamido-3-methylbut-1-enyl]-5-propoxypyrazole-4-carboxylate
CID 144441144

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate (CID 91067381) is ethyl 1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C=CC(C)(C)NC(C)=O)c1OCC(C)C.
What is the InChIKey of ethyl 1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate?
The InChIKey is ZGKIWHROMJMDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-7-23-16(22)14-10-18-20(15(14)24-11-12(2)3)9-8-17(5,6)19-13(4)21/h8-10,12H,7,11H2,1-6H3,(H,19,21).
What are the key properties of ethyl 1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate?
ethyl 1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate is sourced from PubChem (CID 91067381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).