1-[(1-propan-2-ylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid

C13H14F3N3O2 — CID 64771309

IUPAC1-[(1-propan-2-ylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCC(C)n1ccc(Cn2cc(C(=O)O)c(C(F)(F)F)c2)n1
InChIInChI=1S/C13H14F3N3O2/c1-8(2)19-4-3-9(17-19)5-18-6-10(12(20)21)11(7-18)13(14,15)16/h3-4,6-8H,5H2,1-2H3,(H,20,21)
InChIKeyZFYLKIYEZRZYHW-UHFFFAOYSA-N
MW301.27 g/mol
LogP3.03
Rot. Bonds4

About 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid

1-[(1-propan-2-ylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid (PubChem CID 64771309) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-propan-2-ylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
PubChem CID64771309
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name1-[(1-propan-2-ylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCC(C)n1ccc(Cn2cc(C(=O)O)c(C(F)(F)F)c2)n1
InChIInChI=1S/C13H14F3N3O2/c1-8(2)19-4-3-9(17-19)5-18-6-10(12(20)21)11(7-18)13(14,15)16/h3-4,6-8H,5H2,1-2H3,(H,20,21)
InChIKeyZFYLKIYEZRZYHW-UHFFFAOYSA-N
XLogP3.03
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid (CID 64771309) is 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid is CC(C)n1ccc(Cn2cc(C(=O)O)c(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The InChIKey is ZFYLKIYEZRZYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-8(2)19-4-3-9(17-19)5-18-6-10(12(20)21)11(7-18)13(14,15)16/h3-4,6-8H,5H2,1-2H3,(H,20,21).
What are the key properties of 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
1-[(1-propan-2-ylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid has a molecular weight of 301.27 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 64771309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).