4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-methylpyrazole-5-carboxylic acid

C15H17N3O2 — CID 117216576

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(CN2CCc3ccccc3C2)c1C(=O)O
InChIInChI=1S/C15H17N3O2/c1-17-14(15(19)20)13(8-16-17)10-18-7-6-11-4-2-3-5-12(11)9-18/h2-5,8H,6-7,9-10H2,1H3,(H,19,20)
InChIKeyIYSFIRXDGAJQHU-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.68
Rot. Bonds3

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-methylpyrazole-5-carboxylic acid

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-methylpyrazole-5-carboxylic acid (PubChem CID 117216576) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-methylpyrazole-5-carboxylic acid
PubChem CID117216576
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(CN2CCc3ccccc3C2)c1C(=O)O
InChIInChI=1S/C15H17N3O2/c1-17-14(15(19)20)13(8-16-17)10-18-7-6-11-4-2-3-5-12(11)9-18/h2-5,8H,6-7,9-10H2,1H3,(H,19,20)
InChIKeyIYSFIRXDGAJQHU-UHFFFAOYSA-N
XLogP1.68
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azepan-1-ylmethyl)-1-methylpyrazole-5-carboxylic acid
CID 117216595
1-methyl-4-(morpholin-4-ylmethyl)pyrazole-5-carboxylic acid
CID 117216599
1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid
CID 117216611
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid
CID 39159965
2-[2-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 146140694
5-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 114524115
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
2-[(2-methyl-1,3-dihydroisoindol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 139381612
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxylic acid
CID 82069059
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397824
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-methylpyrazole-5-carboxylic acid (CID 117216576) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-methylpyrazole-5-carboxylic acid is Cn1ncc(CN2CCc3ccccc3C2)c1C(=O)O.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is IYSFIRXDGAJQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-17-14(15(19)20)13(8-16-17)10-18-7-6-11-4-2-3-5-12(11)9-18/h2-5,8H,6-7,9-10H2,1H3,(H,19,20).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-methylpyrazole-5-carboxylic acid?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 117216576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).