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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Related Compounds

3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid
CID 140746478
4-iodo-1-[(5-methylpyrazin-2-yl)methyl]pyrrole-2-carboxylic acid
CID 114605170
7-methyl-1-[(5-methylpyrazin-2-yl)methyl]indole-6-carboxylic acid
CID 151474983
3-(5-methylpyrazin-2-yl)propanoic acid
CID 82414330
2-[[4-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62847746
2,2,2-trifluoroethyl N-[(5-methylpyrazin-2-yl)methyl]carbamate
CID 65173800
2-[(3-chloro-5-methyl-1,2,4-triazol-4-yl)methyl]-5-methylpyrazine
CID 63385296
(5-methylpyrazin-2-yl)methanethiol
CID 90983468
4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzoic acid
CID 62845546
2-[(5-methylpyrazin-2-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72843660
1-[(2R)-2-[(2S)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 98759002
2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-5-methylpyrazine
CID 63385397

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).