5-(1,3-dihydroisoindol-2-ylmethyl)-1-methylpyrazole-3-carboxylic acid

C14H15N3O2 — CID 117217117

IUPAC5-(1,3-dihydroisoindol-2-ylmethyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1CN1Cc2ccccc2C1
InChIInChI=1S/C14H15N3O2/c1-16-12(6-13(15-16)14(18)19)9-17-7-10-4-2-3-5-11(10)8-17/h2-6H,7-9H2,1H3,(H,18,19)
InChIKeyZNFMVGFEWXHGOI-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.63
Rot. Bonds3

About 5-(1,3-dihydroisoindol-2-ylmethyl)-1-methylpyrazole-3-carboxylic acid

5-(1,3-dihydroisoindol-2-ylmethyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117217117) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 5-(1,3-dihydroisoindol-2-ylmethyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-dihydroisoindol-2-ylmethyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117217117
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name5-(1,3-dihydroisoindol-2-ylmethyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1CN1Cc2ccccc2C1
InChIInChI=1S/C14H15N3O2/c1-16-12(6-13(15-16)14(18)19)9-17-7-10-4-2-3-5-11(10)8-17/h2-6H,7-9H2,1H3,(H,18,19)
InChIKeyZNFMVGFEWXHGOI-UHFFFAOYSA-N
XLogP1.63
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(1,3-dihydroisoindol-2-ylmethyl)-1-methylpyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dihydroisoindol-2-ylmethyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(1,3-dihydroisoindol-2-ylmethyl)-1-methylpyrazole-3-carboxylic acid (CID 117217117) is 5-(1,3-dihydroisoindol-2-ylmethyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(1,3-dihydroisoindol-2-ylmethyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(1,3-dihydroisoindol-2-ylmethyl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1CN1Cc2ccccc2C1.
What is the InChIKey of 5-(1,3-dihydroisoindol-2-ylmethyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is ZNFMVGFEWXHGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-16-12(6-13(15-16)14(18)19)9-17-7-10-4-2-3-5-11(10)8-17/h2-6H,7-9H2,1H3,(H,18,19).
What are the key properties of 5-(1,3-dihydroisoindol-2-ylmethyl)-1-methylpyrazole-3-carboxylic acid?
5-(1,3-dihydroisoindol-2-ylmethyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dihydroisoindol-2-ylmethyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117217117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).