ethyl 5-(1-benzylindol-3-yl)-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate

C28H24FN3O2 — CID 141254427

IUPACethyl 5-(1-benzylindol-3-yl)-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cn(Cc3ccccc3)c3ccccc23)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C28H24FN3O2/c1-2-34-28(33)25-16-27(32(30-25)18-21-12-14-22(29)15-13-21)24-19-31(17-20-8-4-3-5-9-20)26-11-7-6-10-23(24)26/h3-16,19H,2,17-18H2,1H3
InChIKeyRNCIUWWDVRSIJT-UHFFFAOYSA-N
MW453.52 g/mol
LogP5.92
Rot. Bonds7

About ethyl 5-(1-benzylindol-3-yl)-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate

ethyl 5-(1-benzylindol-3-yl)-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate (PubChem CID 141254427) has the molecular formula C28H24FN3O2 and a molecular weight of 453.52 g/mol. Its IUPAC name is ethyl 5-(1-benzylindol-3-yl)-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-benzylindol-3-yl)-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate
PubChem CID141254427
Molecular FormulaC28H24FN3O2
Molecular Weight453.52 g/mol
Exact Mass453.19
IUPAC Nameethyl 5-(1-benzylindol-3-yl)-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cn(Cc3ccccc3)c3ccccc23)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C28H24FN3O2/c1-2-34-28(33)25-16-27(32(30-25)18-21-12-14-22(29)15-13-21)24-19-31(17-20-8-4-3-5-9-20)26-11-7-6-10-23(24)26/h3-16,19H,2,17-18H2,1H3
InChIKeyRNCIUWWDVRSIJT-UHFFFAOYSA-N
XLogP5.92
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-benzyl-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate
CID 141254425
methyl 1-benzyl-5-(1-benzylindol-3-yl)pyrazole-3-carboxylate
CID 141254418
ethyl 1-[(4-fluorophenyl)methyl]-5-phenylpyrazole-3-carboxylate
CID 91872759
1-[(4-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylic acid
CID 141254377
ethyl 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872783
ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872786
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
1-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one
CID 955251
[1-[(4-fluorophenyl)methyl]indol-3-yl]-phenylmethanone
CID 963177
ethyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 82589221
sodium 1-benzyl-3-(1-benzylindol-3-yl)pyrazole-5-carboxylate
CID 141254414
ethyl 1-benzyl-4-(1-benzylpyrrol-2-yl)pyrrolo[3,2-c]pyridine-6-carboxylate
CID 155777623

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-benzylindol-3-yl)-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(1-benzylindol-3-yl)-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate (CID 141254427) is ethyl 5-(1-benzylindol-3-yl)-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(1-benzylindol-3-yl)-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(1-benzylindol-3-yl)-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cn(Cc3ccccc3)c3ccccc23)n(Cc2ccc(F)cc2)n1.
What is the InChIKey of ethyl 5-(1-benzylindol-3-yl)-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is RNCIUWWDVRSIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O2/c1-2-34-28(33)25-16-27(32(30-25)18-21-12-14-22(29)15-13-21)24-19-31(17-20-8-4-3-5-9-20)26-11-7-6-10-23(24)26/h3-16,19H,2,17-18H2,1H3.
What are the key properties of ethyl 5-(1-benzylindol-3-yl)-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate?
ethyl 5-(1-benzylindol-3-yl)-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-benzylindol-3-yl)-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 141254427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).