4-(5-amino-3-methylpyrazol-1-yl)benzoic acid

C11H11N3O2 — CID 780318

IUPAC4-(5-amino-3-methylpyrazol-1-yl)benzoic acid
SMILESCc1cc(N)n(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C11H11N3O2/c1-7-6-10(12)14(13-7)9-4-2-8(3-5-9)11(15)16/h2-6H,12H2,1H3,(H,15,16)
InChIKeyDNROOKGPZRAQNG-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.46
Rot. Bonds2

About 4-(5-amino-3-methylpyrazol-1-yl)benzoic acid

4-(5-amino-3-methylpyrazol-1-yl)benzoic acid (PubChem CID 780318) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 4-(5-amino-3-methylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-amino-3-methylpyrazol-1-yl)benzoic acid
PubChem CID780318
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name4-(5-amino-3-methylpyrazol-1-yl)benzoic acid
SMILESCc1cc(N)n(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C11H11N3O2/c1-7-6-10(12)14(13-7)9-4-2-8(3-5-9)11(15)16/h2-6H,12H2,1H3,(H,15,16)
InChIKeyDNROOKGPZRAQNG-UHFFFAOYSA-N
XLogP1.46
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-3-methylpyrazol-1-yl)benzoic acid?
The IUPAC name of 4-(5-amino-3-methylpyrazol-1-yl)benzoic acid (CID 780318) is 4-(5-amino-3-methylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(5-amino-3-methylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 4-(5-amino-3-methylpyrazol-1-yl)benzoic acid is Cc1cc(N)n(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-(5-amino-3-methylpyrazol-1-yl)benzoic acid?
The InChIKey is DNROOKGPZRAQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-7-6-10(12)14(13-7)9-4-2-8(3-5-9)11(15)16/h2-6H,12H2,1H3,(H,15,16).
What are the key properties of 4-(5-amino-3-methylpyrazol-1-yl)benzoic acid?
4-(5-amino-3-methylpyrazol-1-yl)benzoic acid has a molecular weight of 217.23 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-3-methylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 780318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).