1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C17H27N3O2 — CID 122041195

IUPAC1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)Cn1cc(CN2C(C(=O)O)CC3CCCCC32)cn1
InChIInChI=1S/C17H27N3O2/c1-12(2)9-19-10-13(8-18-19)11-20-15-6-4-3-5-14(15)7-16(20)17(21)22/h8,10,12,14-16H,3-7,9,11H2,1-2H3,(H,21,22)
InChIKeyJEBMSHWNTUSYCA-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.76
Rot. Bonds5

About 1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 122041195) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID122041195
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)Cn1cc(CN2C(C(=O)O)CC3CCCCC32)cn1
InChIInChI=1S/C17H27N3O2/c1-12(2)9-19-10-13(8-18-19)11-20-15-6-4-3-5-14(15)7-16(20)17(21)22/h8,10,12,14-16H,3-7,9,11H2,1-2H3,(H,21,22)
InChIKeyJEBMSHWNTUSYCA-UHFFFAOYSA-N
XLogP2.76
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 122041195) is 1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(C)Cn1cc(CN2C(C(=O)O)CC3CCCCC32)cn1.
What is the InChIKey of 1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is JEBMSHWNTUSYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-12(2)9-19-10-13(8-18-19)11-20-15-6-4-3-5-14(15)7-16(20)17(21)22/h8,10,12,14-16H,3-7,9,11H2,1-2H3,(H,21,22).
What are the key properties of 1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 122041195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).