3-[4-(1H-indol-5-ylmethyl)-3,5-dimethylpyrazol-1-yl]propanoic acid

C17H19N3O2 — CID 25125184

IUPAC3-[4-(1H-indol-5-ylmethyl)-3,5-dimethylpyrazol-1-yl]propanoic acid
SMILESCc1nn(CCC(=O)O)c(C)c1Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C17H19N3O2/c1-11-15(12(2)20(19-11)8-6-17(21)22)10-13-3-4-16-14(9-13)5-7-18-16/h3-5,7,9,18H,6,8,10H2,1-2H3,(H,21,22)
InChIKeyBEJUGZWZPSSNPU-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.05
Rot. Bonds5

About 3-[4-(1H-indol-5-ylmethyl)-3,5-dimethylpyrazol-1-yl]propanoic acid

3-[4-(1H-indol-5-ylmethyl)-3,5-dimethylpyrazol-1-yl]propanoic acid (PubChem CID 25125184) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-[4-(1H-indol-5-ylmethyl)-3,5-dimethylpyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1H-indol-5-ylmethyl)-3,5-dimethylpyrazol-1-yl]propanoic acid
PubChem CID25125184
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name3-[4-(1H-indol-5-ylmethyl)-3,5-dimethylpyrazol-1-yl]propanoic acid
SMILESCc1nn(CCC(=O)O)c(C)c1Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C17H19N3O2/c1-11-15(12(2)20(19-11)8-6-17(21)22)10-13-3-4-16-14(9-13)5-7-18-16/h3-5,7,9,18H,6,8,10H2,1-2H3,(H,21,22)
InChIKeyBEJUGZWZPSSNPU-UHFFFAOYSA-N
XLogP3.05
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-indol-5-ylmethyl)-3,5-dimethylpyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-(1H-indol-5-ylmethyl)-3,5-dimethylpyrazol-1-yl]propanoic acid (CID 25125184) is 3-[4-(1H-indol-5-ylmethyl)-3,5-dimethylpyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(1H-indol-5-ylmethyl)-3,5-dimethylpyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(1H-indol-5-ylmethyl)-3,5-dimethylpyrazol-1-yl]propanoic acid is Cc1nn(CCC(=O)O)c(C)c1Cc1ccc2[nH]ccc2c1.
What is the InChIKey of 3-[4-(1H-indol-5-ylmethyl)-3,5-dimethylpyrazol-1-yl]propanoic acid?
The InChIKey is BEJUGZWZPSSNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-11-15(12(2)20(19-11)8-6-17(21)22)10-13-3-4-16-14(9-13)5-7-18-16/h3-5,7,9,18H,6,8,10H2,1-2H3,(H,21,22).
What are the key properties of 3-[4-(1H-indol-5-ylmethyl)-3,5-dimethylpyrazol-1-yl]propanoic acid?
3-[4-(1H-indol-5-ylmethyl)-3,5-dimethylpyrazol-1-yl]propanoic acid has a molecular weight of 297.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-indol-5-ylmethyl)-3,5-dimethylpyrazol-1-yl]propanoic acid is sourced from PubChem (CID 25125184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).