benzyl 5-ethyl-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate

C26H23FN2O2 — CID 135065439

IUPACbenzyl 5-ethyl-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate
SMILESCCc1c(C(=O)OCc2ccccc2)c(-c2ccccc2)nn1Cc1ccc(F)cc1
InChIInChI=1S/C26H23FN2O2/c1-2-23-24(26(30)31-18-20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)28-29(23)17-19-13-15-22(27)16-14-19/h3-16H,2,17-18H2,1H3
InChIKeyUZDMCPOFRYYWQK-UHFFFAOYSA-N
MW414.48 g/mol
LogP5.66
Rot. Bonds7

About benzyl 5-ethyl-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate

benzyl 5-ethyl-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate (PubChem CID 135065439) has the molecular formula C26H23FN2O2 and a molecular weight of 414.48 g/mol. Its IUPAC name is benzyl 5-ethyl-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 5-ethyl-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate
PubChem CID135065439
Molecular FormulaC26H23FN2O2
Molecular Weight414.48 g/mol
Exact Mass414.17
IUPAC Namebenzyl 5-ethyl-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate
SMILESCCc1c(C(=O)OCc2ccccc2)c(-c2ccccc2)nn1Cc1ccc(F)cc1
InChIInChI=1S/C26H23FN2O2/c1-2-23-24(26(30)31-18-20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)28-29(23)17-19-13-15-22(27)16-14-19/h3-16H,2,17-18H2,1H3
InChIKeyUZDMCPOFRYYWQK-UHFFFAOYSA-N
XLogP5.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-ethyl-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate?
The IUPAC name of benzyl 5-ethyl-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate (CID 135065439) is benzyl 5-ethyl-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate.
What is the SMILES notation for benzyl 5-ethyl-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate?
The canonical SMILES for benzyl 5-ethyl-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate is CCc1c(C(=O)OCc2ccccc2)c(-c2ccccc2)nn1Cc1ccc(F)cc1.
What is the InChIKey of benzyl 5-ethyl-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate?
The InChIKey is UZDMCPOFRYYWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O2/c1-2-23-24(26(30)31-18-20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)28-29(23)17-19-13-15-22(27)16-14-19/h3-16H,2,17-18H2,1H3.
What are the key properties of benzyl 5-ethyl-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate?
benzyl 5-ethyl-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-ethyl-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 135065439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).