2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetic acid

C13H15N3O3 — CID 61019025

IUPAC2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)C2CC3C=CC2C3)cn1
InChIInChI=1S/C13H15N3O3/c17-12(18)7-16-6-10(5-14-16)15-13(19)11-4-8-1-2-9(11)3-8/h1-2,5-6,8-9,11H,3-4,7H2,(H,15,19)(H,17,18)
InChIKeyHIHCDDLUEIZNFB-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.12
Rot. Bonds4

About 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetic acid

2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetic acid (PubChem CID 61019025) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetic acid
PubChem CID61019025
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)C2CC3C=CC2C3)cn1
InChIInChI=1S/C13H15N3O3/c17-12(18)7-16-6-10(5-14-16)15-13(19)11-4-8-1-2-9(11)3-8/h1-2,5-6,8-9,11H,3-4,7H2,(H,15,19)(H,17,18)
InChIKeyHIHCDDLUEIZNFB-UHFFFAOYSA-N
XLogP1.12
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetic acid (CID 61019025) is 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(NC(=O)C2CC3C=CC2C3)cn1.
What is the InChIKey of 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetic acid?
The InChIKey is HIHCDDLUEIZNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c17-12(18)7-16-6-10(5-14-16)15-13(19)11-4-8-1-2-9(11)3-8/h1-2,5-6,8-9,11H,3-4,7H2,(H,15,19)(H,17,18).
What are the key properties of 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetic acid?
2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetic acid has a molecular weight of 261.28 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 61019025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).