5-[4-(1H-indol-3-yl)butoxy]-1-phenylpyrazole-4-carboxylic acid

C22H21N3O3 — CID 146675157

IUPAC5-[4-(1H-indol-3-yl)butoxy]-1-phenylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccccc2)c1OCCCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H21N3O3/c26-22(27)19-15-24-25(17-9-2-1-3-10-17)21(19)28-13-7-6-8-16-14-23-20-12-5-4-11-18(16)20/h1-5,9-12,14-15,23H,6-8,13H2,(H,26,27)
InChIKeyAETXYNJTNADCGV-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.45
Rot. Bonds8

About 5-[4-(1H-indol-3-yl)butoxy]-1-phenylpyrazole-4-carboxylic acid

5-[4-(1H-indol-3-yl)butoxy]-1-phenylpyrazole-4-carboxylic acid (PubChem CID 146675157) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 5-[4-(1H-indol-3-yl)butoxy]-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(1H-indol-3-yl)butoxy]-1-phenylpyrazole-4-carboxylic acid
PubChem CID146675157
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name5-[4-(1H-indol-3-yl)butoxy]-1-phenylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccccc2)c1OCCCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H21N3O3/c26-22(27)19-15-24-25(17-9-2-1-3-10-17)21(19)28-13-7-6-8-16-14-23-20-12-5-4-11-18(16)20/h1-5,9-12,14-15,23H,6-8,13H2,(H,26,27)
InChIKeyAETXYNJTNADCGV-UHFFFAOYSA-N
XLogP4.45
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1H-indol-3-yl)butoxy]-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[4-(1H-indol-3-yl)butoxy]-1-phenylpyrazole-4-carboxylic acid (CID 146675157) is 5-[4-(1H-indol-3-yl)butoxy]-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-(1H-indol-3-yl)butoxy]-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[4-(1H-indol-3-yl)butoxy]-1-phenylpyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2ccccc2)c1OCCCCc1c[nH]c2ccccc12.
What is the InChIKey of 5-[4-(1H-indol-3-yl)butoxy]-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is AETXYNJTNADCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-22(27)19-15-24-25(17-9-2-1-3-10-17)21(19)28-13-7-6-8-16-14-23-20-12-5-4-11-18(16)20/h1-5,9-12,14-15,23H,6-8,13H2,(H,26,27).
What are the key properties of 5-[4-(1H-indol-3-yl)butoxy]-1-phenylpyrazole-4-carboxylic acid?
5-[4-(1H-indol-3-yl)butoxy]-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 375.43 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1H-indol-3-yl)butoxy]-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 146675157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).