1-[3-(methylamino)-3-oxopropyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid

C10H11F3N2O3 — CID 62325721

IUPAC1-[3-(methylamino)-3-oxopropyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCNC(=O)CCn1cc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C10H11F3N2O3/c1-14-8(16)2-3-15-4-6(9(17)18)7(5-15)10(11,12)13/h4-5H,2-3H2,1H3,(H,14,16)(H,17,18)
InChIKeyGQPSSTFCJDMWRI-UHFFFAOYSA-N
MW264.20 g/mol
LogP1.34
Rot. Bonds4

About 1-[3-(methylamino)-3-oxopropyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid

1-[3-(methylamino)-3-oxopropyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid (PubChem CID 62325721) has the molecular formula C10H11F3N2O3 and a molecular weight of 264.20 g/mol. Its IUPAC name is 1-[3-(methylamino)-3-oxopropyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(methylamino)-3-oxopropyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
PubChem CID62325721
Molecular FormulaC10H11F3N2O3
Molecular Weight264.20 g/mol
Exact Mass264.07
IUPAC Name1-[3-(methylamino)-3-oxopropyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCNC(=O)CCn1cc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C10H11F3N2O3/c1-14-8(16)2-3-15-4-6(9(17)18)7(5-15)10(11,12)13/h4-5H,2-3H2,1H3,(H,14,16)(H,17,18)
InChIKeyGQPSSTFCJDMWRI-UHFFFAOYSA-N
XLogP1.34
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methyl-1H-pyrrole-3-carboxylic acid
CID 274408
4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
CID 14495608
1-methyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
CID 11788779
1,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 20262086
4-fluoro-1H-pyrrole-3-carboxylic acid
CID 84038368
4-methyl-1-(propan-2-yl)-1H-pyrrole-3-carboxylic acid
CID 102537632
4-(Difluoromethyl)-1-methyl-1H-pyrrole-3-carboxylic acid
CID 17982045
2-Fluoro-1,4-dimethylpyrrole-3-carboxylic acid
CID 21051576
1-(Methoxymethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 21947111
2-Fluoro-1-(methoxymethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 21957855
2-Fluoro-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 21957856
1-hydroxymethyl-4-trifluoromethyl-3-ethoxycarbonyl-1H-pyrole
CID 23149157

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)-3-oxopropyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-[3-(methylamino)-3-oxopropyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid (CID 62325721) is 1-[3-(methylamino)-3-oxopropyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(methylamino)-3-oxopropyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[3-(methylamino)-3-oxopropyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid is CNC(=O)CCn1cc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(methylamino)-3-oxopropyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The InChIKey is GQPSSTFCJDMWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3/c1-14-8(16)2-3-15-4-6(9(17)18)7(5-15)10(11,12)13/h4-5H,2-3H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 1-[3-(methylamino)-3-oxopropyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
1-[3-(methylamino)-3-oxopropyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid has a molecular weight of 264.20 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)-3-oxopropyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 62325721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).