ethyl 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate

C22H25FN2O2 — CID 71233423

IUPACethyl 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate
SMILESCCCCC1C(C(=O)OCC)C(c2ccc(F)cc2)=NN1c1ccccc1
InChIInChI=1S/C22H25FN2O2/c1-3-5-11-19-20(22(26)27-4-2)21(16-12-14-17(23)15-13-16)24-25(19)18-9-7-6-8-10-18/h6-10,12-15,19-20H,3-5,11H2,1-2H3
InChIKeyIDIXILXGAUPGOP-UHFFFAOYSA-N
MW368.45 g/mol
LogP4.79
Rot. Bonds7

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

ethyl 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate (PubChem CID 71233423) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is ethyl 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate
PubChem CID71233423
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Nameethyl 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate
SMILESCCCCC1C(C(=O)OCC)C(c2ccc(F)cc2)=NN1c1ccccc1
InChIInChI=1S/C22H25FN2O2/c1-3-5-11-19-20(22(26)27-4-2)21(16-12-14-17(23)15-13-16)24-25(19)18-9-7-6-8-10-18/h6-10,12-15,19-20H,3-5,11H2,1-2H3
InChIKeyIDIXILXGAUPGOP-UHFFFAOYSA-N
XLogP4.79
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate?
The IUPAC name of ethyl 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate (CID 71233423) is ethyl 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate is CCCCC1C(C(=O)OCC)C(c2ccc(F)cc2)=NN1c1ccccc1.
What is the InChIKey of ethyl 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate?
The InChIKey is IDIXILXGAUPGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-3-5-11-19-20(22(26)27-4-2)21(16-12-14-17(23)15-13-16)24-25(19)18-9-7-6-8-10-18/h6-10,12-15,19-20H,3-5,11H2,1-2H3.
What are the key properties of ethyl 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate?
ethyl 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate has a molecular weight of 368.45 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate is sourced from PubChem (CID 71233423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).