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

C22H21N3O3 — CID 146675155

IUPAC5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenylpyrazole-4-carboxylic acid
SMILESCc1ccc2[nH]cc(CCCOc3c(C(=O)O)cnn3-c3ccccc3)c2c1
InChIInChI=1S/C22H21N3O3/c1-15-9-10-20-18(12-15)16(13-23-20)6-5-11-28-21-19(22(26)27)14-24-25(21)17-7-3-2-4-8-17/h2-4,7-10,12-14,23H,5-6,11H2,1H3,(H,26,27)
InChIKeyMVRSNUITEJHBIY-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.37
Rot. Bonds7

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

5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenylpyrazole-4-carboxylic acid (PubChem CID 146675155) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenylpyrazole-4-carboxylic acid
PubChem CID146675155
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenylpyrazole-4-carboxylic acid
SMILESCc1ccc2[nH]cc(CCCOc3c(C(=O)O)cnn3-c3ccccc3)c2c1
InChIInChI=1S/C22H21N3O3/c1-15-9-10-20-18(12-15)16(13-23-20)6-5-11-28-21-19(22(26)27)14-24-25(21)17-7-3-2-4-8-17/h2-4,7-10,12-14,23H,5-6,11H2,1H3,(H,26,27)
InChIKeyMVRSNUITEJHBIY-UHFFFAOYSA-N
XLogP4.37
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.37
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-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenylpyrazole-4-carboxylic acid (CID 146675155) is 5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenylpyrazole-4-carboxylic acid is Cc1ccc2[nH]cc(CCCOc3c(C(=O)O)cnn3-c3ccccc3)c2c1.
What is the InChIKey of 5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is MVRSNUITEJHBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-15-9-10-20-18(12-15)16(13-23-20)6-5-11-28-21-19(22(26)27)14-24-25(21)17-7-3-2-4-8-17/h2-4,7-10,12-14,23H,5-6,11H2,1H3,(H,26,27).
What are the key properties of 5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenylpyrazole-4-carboxylic acid?
5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 375.43 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 146675155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).