1-[(1-ethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid

C12H12F3N3O2 — CID 62126926

IUPAC1-[(1-ethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCCn1cc(Cn2cc(C(=O)O)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C12H12F3N3O2/c1-2-18-5-8(3-16-18)4-17-6-9(11(19)20)10(7-17)12(13,14)15/h3,5-7H,2,4H2,1H3,(H,19,20)
InChIKeySLXKHNQUMPAINT-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.47
Rot. Bonds4

About 1-[(1-ethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid

1-[(1-ethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid (PubChem CID 62126926) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
PubChem CID62126926
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name1-[(1-ethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCCn1cc(Cn2cc(C(=O)O)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C12H12F3N3O2/c1-2-18-5-8(3-16-18)4-17-6-9(11(19)20)10(7-17)12(13,14)15/h3,5-7H,2,4H2,1H3,(H,19,20)
InChIKeySLXKHNQUMPAINT-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid (CID 62126926) is 1-[(1-ethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(1-ethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(1-ethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid is CCn1cc(Cn2cc(C(=O)O)c(C(F)(F)F)c2)cn1.
What is the InChIKey of 1-[(1-ethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The InChIKey is SLXKHNQUMPAINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-2-18-5-8(3-16-18)4-17-6-9(11(19)20)10(7-17)12(13,14)15/h3,5-7H,2,4H2,1H3,(H,19,20).
What are the key properties of 1-[(1-ethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
1-[(1-ethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid has a molecular weight of 287.24 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 62126926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).