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

C25H21FN2O2 — CID 135064506

IUPACbenzyl 1-[(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)c(-c2ccccc2)nn1Cc1ccc(F)cc1
InChIInChI=1S/C25H21FN2O2/c1-18-23(25(29)30-17-20-8-4-2-5-9-20)24(21-10-6-3-7-11-21)27-28(18)16-19-12-14-22(26)15-13-19/h2-15H,16-17H2,1H3
InChIKeyYSYOPTFLGJKXQU-UHFFFAOYSA-N
MW400.45 g/mol
LogP5.40
Rot. Bonds6

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

benzyl 1-[(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazole-4-carboxylate (PubChem CID 135064506) has the molecular formula C25H21FN2O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is benzyl 1-[(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazole-4-carboxylate
PubChem CID135064506
Molecular FormulaC25H21FN2O2
Molecular Weight400.45 g/mol
Exact Mass400.16
IUPAC Namebenzyl 1-[(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)c(-c2ccccc2)nn1Cc1ccc(F)cc1
InChIInChI=1S/C25H21FN2O2/c1-18-23(25(29)30-17-20-8-4-2-5-9-20)24(21-10-6-3-7-11-21)27-28(18)16-19-12-14-22(26)15-13-19/h2-15H,16-17H2,1H3
InChIKeyYSYOPTFLGJKXQU-UHFFFAOYSA-N
XLogP5.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-[(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazole-4-carboxylate?
The IUPAC name of benzyl 1-[(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazole-4-carboxylate (CID 135064506) is benzyl 1-[(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazole-4-carboxylate.
What is the SMILES notation for benzyl 1-[(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazole-4-carboxylate?
The canonical SMILES for benzyl 1-[(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazole-4-carboxylate is Cc1c(C(=O)OCc2ccccc2)c(-c2ccccc2)nn1Cc1ccc(F)cc1.
What is the InChIKey of benzyl 1-[(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazole-4-carboxylate?
The InChIKey is YSYOPTFLGJKXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2/c1-18-23(25(29)30-17-20-8-4-2-5-9-20)24(21-10-6-3-7-11-21)27-28(18)16-19-12-14-22(26)15-13-19/h2-15H,16-17H2,1H3.
What are the key properties of benzyl 1-[(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazole-4-carboxylate?
benzyl 1-[(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazole-4-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 135064506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).