ethyl 1-(4-fluoro-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate

C16H25FN2O3 — CID 90802692

IUPACethyl 1-(4-fluoro-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C=CC(C)(C)CF)c1OCC(C)C
InChIInChI=1S/C16H25FN2O3/c1-6-21-15(20)13-9-18-19(8-7-16(4,5)11-17)14(13)22-10-12(2)3/h7-9,12H,6,10-11H2,1-5H3
InChIKeyVEEBLXMRLMZCGA-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.56
Rot. Bonds8

About ethyl 1-(4-fluoro-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate

ethyl 1-(4-fluoro-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate (PubChem CID 90802692) has the molecular formula C16H25FN2O3 and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl 1-(4-fluoro-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluoro-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate
PubChem CID90802692
Molecular FormulaC16H25FN2O3
Molecular Weight312.39 g/mol
Exact Mass312.18
IUPAC Nameethyl 1-(4-fluoro-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C=CC(C)(C)CF)c1OCC(C)C
InChIInChI=1S/C16H25FN2O3/c1-6-21-15(20)13-9-18-19(8-7-16(4,5)11-17)14(13)22-10-12(2)3/h7-9,12H,6,10-11H2,1-5H3
InChIKeyVEEBLXMRLMZCGA-UHFFFAOYSA-N
XLogP3.56
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluoro-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-fluoro-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate (CID 90802692) is ethyl 1-(4-fluoro-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluoro-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-fluoro-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C=CC(C)(C)CF)c1OCC(C)C.
What is the InChIKey of ethyl 1-(4-fluoro-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate?
The InChIKey is VEEBLXMRLMZCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O3/c1-6-21-15(20)13-9-18-19(8-7-16(4,5)11-17)14(13)22-10-12(2)3/h7-9,12H,6,10-11H2,1-5H3.
What are the key properties of ethyl 1-(4-fluoro-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate?
ethyl 1-(4-fluoro-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluoro-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate is sourced from PubChem (CID 90802692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).