2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C17H18ClN3O3 — CID 75429113

IUPAC2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCc1nn(CC(=O)N2CCc3ccccc3C2C(=O)O)c(C)c1Cl
InChIInChI=1S/C17H18ClN3O3/c1-10-15(18)11(2)21(19-10)9-14(22)20-8-7-12-5-3-4-6-13(12)16(20)17(23)24/h3-6,16H,7-9H2,1-2H3,(H,23,24)
InChIKeyCIQXOKXOVXJIKM-UHFFFAOYSA-N
MW347.80 g/mol
LogP2.36
Rot. Bonds3

About 2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 75429113) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID75429113
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCc1nn(CC(=O)N2CCc3ccccc3C2C(=O)O)c(C)c1Cl
InChIInChI=1S/C17H18ClN3O3/c1-10-15(18)11(2)21(19-10)9-14(22)20-8-7-12-5-3-4-6-13(12)16(20)17(23)24/h3-6,16H,7-9H2,1-2H3,(H,23,24)
InChIKeyCIQXOKXOVXJIKM-UHFFFAOYSA-N
XLogP2.36
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 75429113) is 2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is Cc1nn(CC(=O)N2CCc3ccccc3C2C(=O)O)c(C)c1Cl.
What is the InChIKey of 2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is CIQXOKXOVXJIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-10-15(18)11(2)21(19-10)9-14(22)20-8-7-12-5-3-4-6-13(12)16(20)17(23)24/h3-6,16H,7-9H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 347.80 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 75429113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).