3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid

C17H21N3O2 — CID 117216101

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1nc(CN2CCc3ccccc3C2)cc1C(=O)O
InChIInChI=1S/C17H21N3O2/c1-12(2)20-16(17(21)22)9-15(18-20)11-19-8-7-13-5-3-4-6-14(13)10-19/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,21,22)
InChIKeyTZXGBLOYGKKYOD-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.72
Rot. Bonds4

About 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid

3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 117216101) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID117216101
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1nc(CN2CCc3ccccc3C2)cc1C(=O)O
InChIInChI=1S/C17H21N3O2/c1-12(2)20-16(17(21)22)9-15(18-20)11-19-8-7-13-5-3-4-6-14(13)10-19/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,21,22)
InChIKeyTZXGBLOYGKKYOD-UHFFFAOYSA-N
XLogP2.72
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid (CID 117216101) is 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid is CC(C)n1nc(CN2CCc3ccccc3C2)cc1C(=O)O.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is TZXGBLOYGKKYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12(2)20-16(17(21)22)9-15(18-20)11-19-8-7-13-5-3-4-6-14(13)10-19/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,21,22).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 117216101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).