1-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid

C12H12F3N3O2 — CID 103003650

IUPAC1-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCn1nccc1CCn1cc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3O2/c1-17-8(2-4-16-17)3-5-18-6-9(11(19)20)10(7-18)12(13,14)15/h2,4,6-7H,3,5H2,1H3,(H,19,20)
InChIKeyPMWCGGFVYNBLQU-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.18
Rot. Bonds4

About 1-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid

1-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid (PubChem CID 103003650) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 1-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
PubChem CID103003650
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name1-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCn1nccc1CCn1cc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3O2/c1-17-8(2-4-16-17)3-5-18-6-9(11(19)20)10(7-18)12(13,14)15/h2,4,6-7H,3,5H2,1H3,(H,19,20)
InChIKeyPMWCGGFVYNBLQU-UHFFFAOYSA-N
XLogP2.18
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid (CID 103003650) is 1-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid is Cn1nccc1CCn1cc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The InChIKey is PMWCGGFVYNBLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-17-8(2-4-16-17)3-5-18-6-9(11(19)20)10(7-18)12(13,14)15/h2,4,6-7H,3,5H2,1H3,(H,19,20).
What are the key properties of 1-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
1-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid has a molecular weight of 287.24 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 103003650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).