3-[[2-(1H-pyrazol-5-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C13H17N3O3 — CID 79140364

IUPAC3-[[2-(1H-pyrazol-5-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(Cc1ccn[nH]1)NC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C13H17N3O3/c17-10(6-9-3-4-14-16-9)15-12-8-2-1-7(5-8)11(12)13(18)19/h3-4,7-8,11-12H,1-2,5-6H2,(H,14,16)(H,15,17)(H,18,19)
InChIKeyCDQGNKAWEMCSRF-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.57
Rot. Bonds4

About 3-[[2-(1H-pyrazol-5-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[[2-(1H-pyrazol-5-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 79140364) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-[[2-(1H-pyrazol-5-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(1H-pyrazol-5-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID79140364
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name3-[[2-(1H-pyrazol-5-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(Cc1ccn[nH]1)NC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C13H17N3O3/c17-10(6-9-3-4-14-16-9)15-12-8-2-1-7(5-8)11(12)13(18)19/h3-4,7-8,11-12H,1-2,5-6H2,(H,14,16)(H,15,17)(H,18,19)
InChIKeyCDQGNKAWEMCSRF-UHFFFAOYSA-N
XLogP0.57
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1H-pyrazol-5-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[[2-(1H-pyrazol-5-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 79140364) is 3-[[2-(1H-pyrazol-5-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(1H-pyrazol-5-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[[2-(1H-pyrazol-5-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(Cc1ccn[nH]1)NC1C2CCC(C2)C1C(=O)O.
What is the InChIKey of 3-[[2-(1H-pyrazol-5-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is CDQGNKAWEMCSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c17-10(6-9-3-4-14-16-9)15-12-8-2-1-7(5-8)11(12)13(18)19/h3-4,7-8,11-12H,1-2,5-6H2,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 3-[[2-(1H-pyrazol-5-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[[2-(1H-pyrazol-5-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1H-pyrazol-5-yl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 79140364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).