ethyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C16H22N2O2 — CID 13261363

IUPACethyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCCCC1CC(C(=O)OCC)=NN1c1ccccc1
InChIInChI=1S/C16H22N2O2/c1-3-5-9-14-12-15(16(19)20-4-2)17-18(14)13-10-7-6-8-11-13/h6-8,10-11,14H,3-5,9,12H2,1-2H3
InChIKeySOQMOHJXRYHFCI-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.37
Rot. Bonds6

About ethyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 13261363) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID13261363
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nameethyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCCCC1CC(C(=O)OCC)=NN1c1ccccc1
InChIInChI=1S/C16H22N2O2/c1-3-5-9-14-12-15(16(19)20-4-2)17-18(14)13-10-7-6-8-11-13/h6-8,10-11,14H,3-5,9,12H2,1-2H3
InChIKeySOQMOHJXRYHFCI-UHFFFAOYSA-N
XLogP3.37
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 13261363) is ethyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCCCC1CC(C(=O)OCC)=NN1c1ccccc1.
What is the InChIKey of ethyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is SOQMOHJXRYHFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-5-9-14-12-15(16(19)20-4-2)17-18(14)13-10-7-6-8-11-13/h6-8,10-11,14H,3-5,9,12H2,1-2H3.
What are the key properties of ethyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 13261363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).