6-(1-ethylpyrazol-4-yl)-1-methylindole-4-carboxylic acid

C15H15N3O2 — CID 171369425

IUPAC6-(1-ethylpyrazol-4-yl)-1-methylindole-4-carboxylic acid
SMILESCCn1cc(-c2cc(C(=O)O)c3ccn(C)c3c2)cn1
InChIInChI=1S/C15H15N3O2/c1-3-18-9-11(8-16-18)10-6-13(15(19)20)12-4-5-17(2)14(12)7-10/h4-9H,3H2,1-2H3,(H,19,20)
InChIKeyGVWFBRACMPIKDX-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.76
Rot. Bonds3

About 6-(1-ethylpyrazol-4-yl)-1-methylindole-4-carboxylic acid

6-(1-ethylpyrazol-4-yl)-1-methylindole-4-carboxylic acid (PubChem CID 171369425) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 6-(1-ethylpyrazol-4-yl)-1-methylindole-4-carboxylic acid.

Molecular Properties

Compound Name6-(1-ethylpyrazol-4-yl)-1-methylindole-4-carboxylic acid
PubChem CID171369425
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name6-(1-ethylpyrazol-4-yl)-1-methylindole-4-carboxylic acid
SMILESCCn1cc(-c2cc(C(=O)O)c3ccn(C)c3c2)cn1
InChIInChI=1S/C15H15N3O2/c1-3-18-9-11(8-16-18)10-6-13(15(19)20)12-4-5-17(2)14(12)7-10/h4-9H,3H2,1-2H3,(H,19,20)
InChIKeyGVWFBRACMPIKDX-UHFFFAOYSA-N
XLogP2.76
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-ethylpyrazol-4-yl)-1-methylindole-4-carboxylic acid?
The IUPAC name of 6-(1-ethylpyrazol-4-yl)-1-methylindole-4-carboxylic acid (CID 171369425) is 6-(1-ethylpyrazol-4-yl)-1-methylindole-4-carboxylic acid.
What is the SMILES notation for 6-(1-ethylpyrazol-4-yl)-1-methylindole-4-carboxylic acid?
The canonical SMILES for 6-(1-ethylpyrazol-4-yl)-1-methylindole-4-carboxylic acid is CCn1cc(-c2cc(C(=O)O)c3ccn(C)c3c2)cn1.
What is the InChIKey of 6-(1-ethylpyrazol-4-yl)-1-methylindole-4-carboxylic acid?
The InChIKey is GVWFBRACMPIKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-3-18-9-11(8-16-18)10-6-13(15(19)20)12-4-5-17(2)14(12)7-10/h4-9H,3H2,1-2H3,(H,19,20).
What are the key properties of 6-(1-ethylpyrazol-4-yl)-1-methylindole-4-carboxylic acid?
6-(1-ethylpyrazol-4-yl)-1-methylindole-4-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethylpyrazol-4-yl)-1-methylindole-4-carboxylic acid is sourced from PubChem (CID 171369425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).