2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C15H15N3O3 — CID 65263257

IUPAC2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCn1nccc1C(=O)N1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C15H15N3O3/c1-17-13(6-7-16-17)14(19)18-8-10-4-2-3-5-11(10)12(9-18)15(20)21/h2-7,12H,8-9H2,1H3,(H,20,21)
InChIKeyCKYBVVRQIMJLRQ-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.24
Rot. Bonds2

About 2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 65263257) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID65263257
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCn1nccc1C(=O)N1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C15H15N3O3/c1-17-13(6-7-16-17)14(19)18-8-10-4-2-3-5-11(10)12(9-18)15(20)21/h2-7,12H,8-9H2,1H3,(H,20,21)
InChIKeyCKYBVVRQIMJLRQ-UHFFFAOYSA-N
XLogP1.24
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 65263257) is 2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is Cn1nccc1C(=O)N1Cc2ccccc2C(C(=O)O)C1.
What is the InChIKey of 2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is CKYBVVRQIMJLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-17-13(6-7-16-17)14(19)18-8-10-4-2-3-5-11(10)12(9-18)15(20)21/h2-7,12H,8-9H2,1H3,(H,20,21).
What are the key properties of 2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 65263257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).