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

C11H10F3N3O2 — CID 82868547

IUPAC1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCn1ccc(Cn2cc(C(=O)O)c(C(F)(F)F)c2)n1
InChIInChI=1S/C11H10F3N3O2/c1-16-3-2-7(15-16)4-17-5-8(10(18)19)9(6-17)11(12,13)14/h2-3,5-6H,4H2,1H3,(H,18,19)
InChIKeyOBWDIWYLPJJSQY-UHFFFAOYSA-N
MW273.21 g/mol
LogP1.99
Rot. Bonds3

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

1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid (PubChem CID 82868547) has the molecular formula C11H10F3N3O2 and a molecular weight of 273.21 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
PubChem CID82868547
Molecular FormulaC11H10F3N3O2
Molecular Weight273.21 g/mol
Exact Mass273.07
IUPAC Name1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCn1ccc(Cn2cc(C(=O)O)c(C(F)(F)F)c2)n1
InChIInChI=1S/C11H10F3N3O2/c1-16-3-2-7(15-16)4-17-5-8(10(18)19)9(6-17)11(12,13)14/h2-3,5-6H,4H2,1H3,(H,18,19)
InChIKeyOBWDIWYLPJJSQY-UHFFFAOYSA-N
XLogP1.99
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid (CID 82868547) is 1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid is Cn1ccc(Cn2cc(C(=O)O)c(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The InChIKey is OBWDIWYLPJJSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2/c1-16-3-2-7(15-16)4-17-5-8(10(18)19)9(6-17)11(12,13)14/h2-3,5-6H,4H2,1H3,(H,18,19).
What are the key properties of 1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid has a molecular weight of 273.21 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 82868547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).