2-(2-methylpyrazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid

C14H13N3O3 — CID 103997138

IUPAC2-(2-methylpyrazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCn1nccc1C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C14H13N3O3/c1-16-12(4-5-15-16)13(18)17-7-10-3-2-9(14(19)20)6-11(10)8-17/h2-6H,7-8H2,1H3,(H,19,20)
InChIKeyRWKGNHUKJLWQQS-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.27
Rot. Bonds2

About 2-(2-methylpyrazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(2-methylpyrazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103997138) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-(2-methylpyrazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylpyrazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103997138
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name2-(2-methylpyrazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCn1nccc1C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C14H13N3O3/c1-16-12(4-5-15-16)13(18)17-7-10-3-2-9(14(19)20)6-11(10)8-17/h2-6H,7-8H2,1H3,(H,19,20)
InChIKeyRWKGNHUKJLWQQS-UHFFFAOYSA-N
XLogP1.27
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyrazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(2-methylpyrazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 103997138) is 2-(2-methylpyrazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2-methylpyrazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(2-methylpyrazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid is Cn1nccc1C(=O)N1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-(2-methylpyrazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is RWKGNHUKJLWQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-16-12(4-5-15-16)13(18)17-7-10-3-2-9(14(19)20)6-11(10)8-17/h2-6H,7-8H2,1H3,(H,19,20).
What are the key properties of 2-(2-methylpyrazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(2-methylpyrazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyrazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103997138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).