3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid

C13H12F3N3O2 — CID 140746487

IUPAC3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESCc1cnc(Cn2c(C(F)(F)F)cc(C)c2C(=O)O)cn1
InChIInChI=1S/C13H12F3N3O2/c1-7-3-10(13(14,15)16)19(11(7)12(20)21)6-9-5-17-8(2)4-18-9/h3-5H,6H2,1-2H3,(H,20,21)
InChIKeyUHXZMLQJGINYCD-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.66
Rot. Bonds3

About 3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid

3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid (PubChem CID 140746487) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid
PubChem CID140746487
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESCc1cnc(Cn2c(C(F)(F)F)cc(C)c2C(=O)O)cn1
InChIInChI=1S/C13H12F3N3O2/c1-7-3-10(13(14,15)16)19(11(7)12(20)21)6-9-5-17-8(2)4-18-9/h3-5H,6H2,1-2H3,(H,20,21)
InChIKeyUHXZMLQJGINYCD-UHFFFAOYSA-N
XLogP2.66
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid (CID 140746487) is 3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid is Cc1cnc(Cn2c(C(F)(F)F)cc(C)c2C(=O)O)cn1.
What is the InChIKey of 3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The InChIKey is UHXZMLQJGINYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-7-3-10(13(14,15)16)19(11(7)12(20)21)6-9-5-17-8(2)4-18-9/h3-5H,6H2,1-2H3,(H,20,21).
What are the key properties of 3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid has a molecular weight of 299.25 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 140746487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).