methyl 2-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrrol-1-yl]-5-fluorobenzoate

C20H21BrFN3O2 — CID 167387772

IUPACmethyl 2-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrrol-1-yl]-5-fluorobenzoate
SMILESCCc1nn(C)c(Cc2cc(C)cn2-c2ccc(F)cc2C(=O)OC)c1Br
InChIInChI=1S/C20H21BrFN3O2/c1-5-16-19(21)18(24(3)23-16)10-14-8-12(2)11-25(14)17-7-6-13(22)9-15(17)20(26)27-4/h6-9,11H,5,10H2,1-4H3
InChIKeyIZMXZSGNYFVWHQ-UHFFFAOYSA-N
MW434.31 g/mol
LogP4.36
Rot. Bonds5

About methyl 2-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrrol-1-yl]-5-fluorobenzoate

methyl 2-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrrol-1-yl]-5-fluorobenzoate (PubChem CID 167387772) has the molecular formula C20H21BrFN3O2 and a molecular weight of 434.31 g/mol. Its IUPAC name is methyl 2-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrrol-1-yl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrrol-1-yl]-5-fluorobenzoate
PubChem CID167387772
Molecular FormulaC20H21BrFN3O2
Molecular Weight434.31 g/mol
Exact Mass433.08
IUPAC Namemethyl 2-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrrol-1-yl]-5-fluorobenzoate
SMILESCCc1nn(C)c(Cc2cc(C)cn2-c2ccc(F)cc2C(=O)OC)c1Br
InChIInChI=1S/C20H21BrFN3O2/c1-5-16-19(21)18(24(3)23-16)10-14-8-12(2)11-25(14)17-7-6-13(22)9-15(17)20(26)27-4/h6-9,11H,5,10H2,1-4H3
InChIKeyIZMXZSGNYFVWHQ-UHFFFAOYSA-N
XLogP4.36
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrrol-1-yl]-5-fluorobenzoate?
The IUPAC name of methyl 2-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrrol-1-yl]-5-fluorobenzoate (CID 167387772) is methyl 2-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrrol-1-yl]-5-fluorobenzoate.
What is the SMILES notation for methyl 2-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrrol-1-yl]-5-fluorobenzoate?
The canonical SMILES for methyl 2-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrrol-1-yl]-5-fluorobenzoate is CCc1nn(C)c(Cc2cc(C)cn2-c2ccc(F)cc2C(=O)OC)c1Br.
What is the InChIKey of methyl 2-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrrol-1-yl]-5-fluorobenzoate?
The InChIKey is IZMXZSGNYFVWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN3O2/c1-5-16-19(21)18(24(3)23-16)10-14-8-12(2)11-25(14)17-7-6-13(22)9-15(17)20(26)27-4/h6-9,11H,5,10H2,1-4H3.
What are the key properties of methyl 2-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrrol-1-yl]-5-fluorobenzoate?
methyl 2-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrrol-1-yl]-5-fluorobenzoate has a molecular weight of 434.31 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpyrrol-1-yl]-5-fluorobenzoate is sourced from PubChem (CID 167387772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).