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

C15H14ClN3O3 — CID 136554282

IUPAC2-(4-chloro-1-methylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCn1ncc(Cl)c1C(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H14ClN3O3/c1-18-13(12(16)7-17-18)14(20)19-6-5-10-9(8-19)3-2-4-11(10)15(21)22/h2-4,7H,5-6,8H2,1H3,(H,21,22)
InChIKeyPXSWBJXBIKOMSQ-UHFFFAOYSA-N
MW319.75 g/mol
LogP1.97
Rot. Bonds2

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

2-(4-chloro-1-methylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 136554282) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is 2-(4-chloro-1-methylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-1-methylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID136554282
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC Name2-(4-chloro-1-methylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCn1ncc(Cl)c1C(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H14ClN3O3/c1-18-13(12(16)7-17-18)14(20)19-6-5-10-9(8-19)3-2-4-11(10)15(21)22/h2-4,7H,5-6,8H2,1H3,(H,21,22)
InChIKeyPXSWBJXBIKOMSQ-UHFFFAOYSA-N
XLogP1.97
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557339
2-(5-chlorofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557227
2-(5-methylfuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 114819193
2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 136556446
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557696
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558998
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104901455
4-chloro-1-methylpyrazole-5-carboxylic acid
CID 670823
2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560
2-[(2R)-2-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 138036523

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-methylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-(4-chloro-1-methylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 136554282) is 2-(4-chloro-1-methylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-1-methylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-(4-chloro-1-methylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is Cn1ncc(Cl)c1C(=O)N1CCc2c(cccc2C(=O)O)C1.
What is the InChIKey of 2-(4-chloro-1-methylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is PXSWBJXBIKOMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c1-18-13(12(16)7-17-18)14(20)19-6-5-10-9(8-19)3-2-4-11(10)15(21)22/h2-4,7H,5-6,8H2,1H3,(H,21,22).
What are the key properties of 2-(4-chloro-1-methylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-(4-chloro-1-methylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 319.75 g/mol, XLogP of 1.97, 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-methylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 136554282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).