2-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C18H21N3O3 — CID 84588894

IUPAC2-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)N2Cc3ccccc3CC2C(=O)O)n(C)n1
InChIInChI=1S/C18H21N3O3/c1-11(2)14-9-15(20(3)19-14)17(22)21-10-13-7-5-4-6-12(13)8-16(21)18(23)24/h4-7,9,11,16H,8,10H2,1-3H3,(H,23,24)
InChIKeyWZZLOLTUDPLFBG-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.20
Rot. Bonds3

About 2-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 84588894) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID84588894
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)N2Cc3ccccc3CC2C(=O)O)n(C)n1
InChIInChI=1S/C18H21N3O3/c1-11(2)14-9-15(20(3)19-14)17(22)21-10-13-7-5-4-6-12(13)8-16(21)18(23)24/h4-7,9,11,16H,8,10H2,1-3H3,(H,23,24)
InChIKeyWZZLOLTUDPLFBG-UHFFFAOYSA-N
XLogP2.20
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 84588894) is 2-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(C)c1cc(C(=O)N2Cc3ccccc3CC2C(=O)O)n(C)n1.
What is the InChIKey of 2-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is WZZLOLTUDPLFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-11(2)14-9-15(20(3)19-14)17(22)21-10-13-7-5-4-6-12(13)8-16(21)18(23)24/h4-7,9,11,16H,8,10H2,1-3H3,(H,23,24).
What are the key properties of 2-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 84588894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).