2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C16H19N3O2 — CID 65261093

IUPAC2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCCn1cc(CN2Cc3ccccc3C(C(=O)O)C2)cn1
InChIInChI=1S/C16H19N3O2/c1-2-19-9-12(7-17-19)8-18-10-13-5-3-4-6-14(13)15(11-18)16(20)21/h3-7,9,15H,2,8,10-11H2,1H3,(H,20,21)
InChIKeyBNGPJNZHFNOLPE-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.09
Rot. Bonds4

About 2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 65261093) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID65261093
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCCn1cc(CN2Cc3ccccc3C(C(=O)O)C2)cn1
InChIInChI=1S/C16H19N3O2/c1-2-19-9-12(7-17-19)8-18-10-13-5-3-4-6-14(13)15(11-18)16(20)21/h3-7,9,15H,2,8,10-11H2,1H3,(H,20,21)
InChIKeyBNGPJNZHFNOLPE-UHFFFAOYSA-N
XLogP2.09
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 65261093) is 2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is CCn1cc(CN2Cc3ccccc3C(C(=O)O)C2)cn1.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is BNGPJNZHFNOLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-2-19-9-12(7-17-19)8-18-10-13-5-3-4-6-14(13)15(11-18)16(20)21/h3-7,9,15H,2,8,10-11H2,1H3,(H,20,21).
What are the key properties of 2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 285.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 65261093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).