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

C27H21F2N3O2 — CID 141254372

IUPACmethyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cn(Cc3ccc(F)cc3)c3ccccc23)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C27H21F2N3O2/c1-34-27(33)24-14-26(32(30-24)16-19-8-12-21(29)13-9-19)23-17-31(25-5-3-2-4-22(23)25)15-18-6-10-20(28)11-7-18/h2-14,17H,15-16H2,1H3
InChIKeyQWTWVQUENCUFEG-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.67
Rot. Bonds6

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

methyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate (PubChem CID 141254372) has the molecular formula C27H21F2N3O2 and a molecular weight of 457.48 g/mol. Its IUPAC name is methyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate
PubChem CID141254372
Molecular FormulaC27H21F2N3O2
Molecular Weight457.48 g/mol
Exact Mass457.16
IUPAC Namemethyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cn(Cc3ccc(F)cc3)c3ccccc23)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C27H21F2N3O2/c1-34-27(33)24-14-26(32(30-24)16-19-8-12-21(29)13-9-19)23-17-31(25-5-3-2-4-22(23)25)15-18-6-10-20(28)11-7-18/h2-14,17H,15-16H2,1H3
InChIKeyQWTWVQUENCUFEG-UHFFFAOYSA-N
XLogP5.67
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate (CID 141254372) is methyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate is COC(=O)c1cc(-c2cn(Cc3ccc(F)cc3)c3ccccc23)n(Cc2ccc(F)cc2)n1.
What is the InChIKey of methyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate?
The InChIKey is QWTWVQUENCUFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N3O2/c1-34-27(33)24-14-26(32(30-24)16-19-8-12-21(29)13-9-19)23-17-31(25-5-3-2-4-22(23)25)15-18-6-10-20(28)11-7-18/h2-14,17H,15-16H2,1H3.
What are the key properties of methyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate?
methyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate has a molecular weight of 457.48 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-fluorophenyl)methyl]-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 141254372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).