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

C16H17N3O3 — CID 117215506

IUPAC3-(1,3-dihydroisoindole-2-carbonyl)-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1nc(C(=O)N2Cc3ccccc3C2)cc1C(=O)O
InChIInChI=1S/C16H17N3O3/c1-10(2)19-14(16(21)22)7-13(17-19)15(20)18-8-11-5-3-4-6-12(11)9-18/h3-7,10H,8-9H2,1-2H3,(H,21,22)
InChIKeyACWJQZGGZDYAJM-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.32
Rot. Bonds3

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

3-(1,3-dihydroisoindole-2-carbonyl)-1-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 117215506) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-(1,3-dihydroisoindole-2-carbonyl)-1-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-dihydroisoindole-2-carbonyl)-1-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID117215506
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name3-(1,3-dihydroisoindole-2-carbonyl)-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1nc(C(=O)N2Cc3ccccc3C2)cc1C(=O)O
InChIInChI=1S/C16H17N3O3/c1-10(2)19-14(16(21)22)7-13(17-19)15(20)18-8-11-5-3-4-6-12(11)9-18/h3-7,10H,8-9H2,1-2H3,(H,21,22)
InChIKeyACWJQZGGZDYAJM-UHFFFAOYSA-N
XLogP2.32
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroisoindole-2-carbonyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(1,3-dihydroisoindole-2-carbonyl)-1-propan-2-ylpyrazole-5-carboxylic acid (CID 117215506) is 3-(1,3-dihydroisoindole-2-carbonyl)-1-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(1,3-dihydroisoindole-2-carbonyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(1,3-dihydroisoindole-2-carbonyl)-1-propan-2-ylpyrazole-5-carboxylic acid is CC(C)n1nc(C(=O)N2Cc3ccccc3C2)cc1C(=O)O.
What is the InChIKey of 3-(1,3-dihydroisoindole-2-carbonyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is ACWJQZGGZDYAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-10(2)19-14(16(21)22)7-13(17-19)15(20)18-8-11-5-3-4-6-12(11)9-18/h3-7,10H,8-9H2,1-2H3,(H,21,22).
What are the key properties of 3-(1,3-dihydroisoindole-2-carbonyl)-1-propan-2-ylpyrazole-5-carboxylic acid?
3-(1,3-dihydroisoindole-2-carbonyl)-1-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroisoindole-2-carbonyl)-1-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 117215506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).