methyl 1-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-5-carboxylate

C27H22FN3O2 — CID 141254379

IUPACmethyl 1-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cn(Cc3ccc(F)cc3)c3ccccc23)nn1Cc1ccccc1
InChIInChI=1S/C27H22FN3O2/c1-33-27(32)26-15-24(29-31(26)17-19-7-3-2-4-8-19)23-18-30(25-10-6-5-9-22(23)25)16-20-11-13-21(28)14-12-20/h2-15,18H,16-17H2,1H3
InChIKeyFKISWNVNEQIANN-UHFFFAOYSA-N
MW439.49 g/mol
LogP5.53
Rot. Bonds6

About methyl 1-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-5-carboxylate

methyl 1-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-5-carboxylate (PubChem CID 141254379) has the molecular formula C27H22FN3O2 and a molecular weight of 439.49 g/mol. Its IUPAC name is methyl 1-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-5-carboxylate
PubChem CID141254379
Molecular FormulaC27H22FN3O2
Molecular Weight439.49 g/mol
Exact Mass439.17
IUPAC Namemethyl 1-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cn(Cc3ccc(F)cc3)c3ccccc23)nn1Cc1ccccc1
InChIInChI=1S/C27H22FN3O2/c1-33-27(32)26-15-24(29-31(26)17-19-7-3-2-4-8-19)23-18-30(25-10-6-5-9-22(23)25)16-20-11-13-21(28)14-12-20/h2-15,18H,16-17H2,1H3
InChIKeyFKISWNVNEQIANN-UHFFFAOYSA-N
XLogP5.53
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-5-carboxylate?
The IUPAC name of methyl 1-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-5-carboxylate (CID 141254379) is methyl 1-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-5-carboxylate is COC(=O)c1cc(-c2cn(Cc3ccc(F)cc3)c3ccccc23)nn1Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-5-carboxylate?
The InChIKey is FKISWNVNEQIANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O2/c1-33-27(32)26-15-24(29-31(26)17-19-7-3-2-4-8-19)23-18-30(25-10-6-5-9-22(23)25)16-20-11-13-21(28)14-12-20/h2-15,18H,16-17H2,1H3.
What are the key properties of methyl 1-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-5-carboxylate?
methyl 1-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-5-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-5-carboxylate is sourced from PubChem (CID 141254379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).