3-[2-(3-amino-1H-pyrazol-5-yl)ethyl]benzoic acid

C12H13N3O2 — CID 68876075

IUPAC3-[2-(3-amino-1H-pyrazol-5-yl)ethyl]benzoic acid
SMILESNc1cc(CCc2cccc(C(=O)O)c2)[nH]n1
InChIInChI=1S/C12H13N3O2/c13-11-7-10(14-15-11)5-4-8-2-1-3-9(6-8)12(16)17/h1-3,6-7H,4-5H2,(H,16,17)(H3,13,14,15)
InChIKeyNWIXNPLEBGDVLW-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.48
Rot. Bonds4

About 3-[2-(3-amino-1H-pyrazol-5-yl)ethyl]benzoic acid

3-[2-(3-amino-1H-pyrazol-5-yl)ethyl]benzoic acid (PubChem CID 68876075) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 3-[2-(3-amino-1H-pyrazol-5-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-amino-1H-pyrazol-5-yl)ethyl]benzoic acid
PubChem CID68876075
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name3-[2-(3-amino-1H-pyrazol-5-yl)ethyl]benzoic acid
SMILESNc1cc(CCc2cccc(C(=O)O)c2)[nH]n1
InChIInChI=1S/C12H13N3O2/c13-11-7-10(14-15-11)5-4-8-2-1-3-9(6-8)12(16)17/h1-3,6-7H,4-5H2,(H,16,17)(H3,13,14,15)
InChIKeyNWIXNPLEBGDVLW-UHFFFAOYSA-N
XLogP1.48
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-1H-pyrazol-5-yl)ethyl]benzoic acid?
The IUPAC name of 3-[2-(3-amino-1H-pyrazol-5-yl)ethyl]benzoic acid (CID 68876075) is 3-[2-(3-amino-1H-pyrazol-5-yl)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-(3-amino-1H-pyrazol-5-yl)ethyl]benzoic acid?
The canonical SMILES for 3-[2-(3-amino-1H-pyrazol-5-yl)ethyl]benzoic acid is Nc1cc(CCc2cccc(C(=O)O)c2)[nH]n1.
What is the InChIKey of 3-[2-(3-amino-1H-pyrazol-5-yl)ethyl]benzoic acid?
The InChIKey is NWIXNPLEBGDVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-11-7-10(14-15-11)5-4-8-2-1-3-9(6-8)12(16)17/h1-3,6-7H,4-5H2,(H,16,17)(H3,13,14,15).
What are the key properties of 3-[2-(3-amino-1H-pyrazol-5-yl)ethyl]benzoic acid?
3-[2-(3-amino-1H-pyrazol-5-yl)ethyl]benzoic acid has a molecular weight of 231.26 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-1H-pyrazol-5-yl)ethyl]benzoic acid is sourced from PubChem (CID 68876075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).