5-(4-tert-butylisoquinolin-7-yl)-1-methylpyrazole-3-carboxylic acid

C18H19N3O2 — CID 117494173

IUPAC5-(4-tert-butylisoquinolin-7-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccc2c(C(C)(C)C)cncc2c1
InChIInChI=1S/C18H19N3O2/c1-18(2,3)14-10-19-9-12-7-11(5-6-13(12)14)16-8-15(17(22)23)20-21(16)4/h5-10H,1-4H3,(H,22,23)
InChIKeyCQFCFFSWCWXYGM-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.63
Rot. Bonds2

About 5-(4-tert-butylisoquinolin-7-yl)-1-methylpyrazole-3-carboxylic acid

5-(4-tert-butylisoquinolin-7-yl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117494173) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 5-(4-tert-butylisoquinolin-7-yl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-tert-butylisoquinolin-7-yl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117494173
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name5-(4-tert-butylisoquinolin-7-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccc2c(C(C)(C)C)cncc2c1
InChIInChI=1S/C18H19N3O2/c1-18(2,3)14-10-19-9-12-7-11(5-6-13(12)14)16-8-15(17(22)23)20-21(16)4/h5-10H,1-4H3,(H,22,23)
InChIKeyCQFCFFSWCWXYGM-UHFFFAOYSA-N
XLogP3.63
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1H-indazol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117357229
5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117487200
5-(1-benzofuran-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117357211
5-(3-tert-butyl-4-hydroxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136968336
5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 71292511
1-methyl-5-(3-methyl-1,2-benzoxazol-6-yl)pyrazole-3-carboxylic acid
CID 117395895
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
5-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117461912
5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 115111437
5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 115111390
1-methyl-5-quinoxalin-6-ylpyrazole-3-carboxylic acid
CID 117388457
5-(2-aminoquinoxalin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117426099

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylisoquinolin-7-yl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(4-tert-butylisoquinolin-7-yl)-1-methylpyrazole-3-carboxylic acid (CID 117494173) is 5-(4-tert-butylisoquinolin-7-yl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-tert-butylisoquinolin-7-yl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(4-tert-butylisoquinolin-7-yl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1ccc2c(C(C)(C)C)cncc2c1.
What is the InChIKey of 5-(4-tert-butylisoquinolin-7-yl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is CQFCFFSWCWXYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-18(2,3)14-10-19-9-12-7-11(5-6-13(12)14)16-8-15(17(22)23)20-21(16)4/h5-10H,1-4H3,(H,22,23).
What are the key properties of 5-(4-tert-butylisoquinolin-7-yl)-1-methylpyrazole-3-carboxylic acid?
5-(4-tert-butylisoquinolin-7-yl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylisoquinolin-7-yl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117494173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).