2-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C16H16ClN3O3 — CID 122108371

IUPAC2-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCc1c(Cl)c(C(=O)N2CCc3ccc(C(=O)O)cc3C2)nn1C
InChIInChI=1S/C16H16ClN3O3/c1-9-13(17)14(18-19(9)2)15(21)20-6-5-10-3-4-11(16(22)23)7-12(10)8-20/h3-4,7H,5-6,8H2,1-2H3,(H,22,23)
InChIKeyLQWOMCNOBLSPOC-UHFFFAOYSA-N
MW333.78 g/mol
LogP2.28
Rot. Bonds2

About 2-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

2-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 122108371) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 2-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID122108371
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name2-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCc1c(Cl)c(C(=O)N2CCc3ccc(C(=O)O)cc3C2)nn1C
InChIInChI=1S/C16H16ClN3O3/c1-9-13(17)14(18-19(9)2)15(21)20-6-5-10-3-4-11(16(22)23)7-12(10)8-20/h3-4,7H,5-6,8H2,1-2H3,(H,22,23)
InChIKeyLQWOMCNOBLSPOC-UHFFFAOYSA-N
XLogP2.28
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dimethyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 120535096
2-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 120535092
(4-chloro-1,5-dimethylpyrazol-3-yl)-piperazin-1-ylmethanone
CID 82511609
2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 68580054
2-(2-methylpyrazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997138
2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 103930410
2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 68579752
(4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 728261
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone
CID 28707230
methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 68508040
(3-chloro-5-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 81041263
2-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 146106447

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 2-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 122108371) is 2-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 2-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is Cc1c(Cl)c(C(=O)N2CCc3ccc(C(=O)O)cc3C2)nn1C.
What is the InChIKey of 2-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is LQWOMCNOBLSPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-9-13(17)14(18-19(9)2)15(21)20-6-5-10-3-4-11(16(22)23)7-12(10)8-20/h3-4,7H,5-6,8H2,1-2H3,(H,22,23).
What are the key properties of 2-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
2-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 333.78 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 122108371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).