5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1-methylpyrazole-3-carboxylic acid

C16H15N3O3 — CID 117478835

IUPAC5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccc2c(c1)C(=O)N(C1CC1)C2
InChIInChI=1S/C16H15N3O3/c1-18-14(7-13(17-18)16(21)22)9-2-3-10-8-19(11-4-5-11)15(20)12(10)6-9/h2-3,6-7,11H,4-5,8H2,1H3,(H,21,22)
InChIKeyCIBOJFNVJNHZKD-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.90
Rot. Bonds3

About 5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1-methylpyrazole-3-carboxylic acid

5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117478835) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117478835
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccc2c(c1)C(=O)N(C1CC1)C2
InChIInChI=1S/C16H15N3O3/c1-18-14(7-13(17-18)16(21)22)9-2-3-10-8-19(11-4-5-11)15(20)12(10)6-9/h2-3,6-7,11H,4-5,8H2,1H3,(H,21,22)
InChIKeyCIBOJFNVJNHZKD-UHFFFAOYSA-N
XLogP1.90
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117457565
1-methyl-5-(2-methyl-3,4-dihydro-2H-chromen-7-yl)pyrazole-3-carboxylic acid
CID 117433583
5-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117461912
5-(1-acetyl-2,3-dihydroindol-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117459383
1-methyl-5-(1-methyl-2,3-dihydroindol-5-yl)pyrazole-3-carboxylic acid
CID 117396362
5-(3,4-dihydro-1H-isochromen-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117399136
5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 71292511
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117414983
5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117419463
4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid
CID 117401771
6-(5-amino-1H-pyrazol-4-yl)-2-cyclopropyl-3H-isoindol-1-one
CID 117388985

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1-methylpyrazole-3-carboxylic acid (CID 117478835) is 5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1ccc2c(c1)C(=O)N(C1CC1)C2.
What is the InChIKey of 5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is CIBOJFNVJNHZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-18-14(7-13(17-18)16(21)22)9-2-3-10-8-19(11-4-5-11)15(20)12(10)6-9/h2-3,6-7,11H,4-5,8H2,1H3,(H,21,22).
What are the key properties of 5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1-methylpyrazole-3-carboxylic acid?
5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117478835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).