3-(5-cyano-1H-pyrazol-4-yl)benzoic acid

C11H7N3O2 — CID 56704825

IUPAC3-(5-cyano-1H-pyrazol-4-yl)benzoic acid
SMILESN#Cc1[nH]ncc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C11H7N3O2/c12-5-10-9(6-13-14-10)7-2-1-3-8(4-7)11(15)16/h1-4,6H,(H,13,14)(H,15,16)
InChIKeyLSYLYDVAVLZURZ-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.65
Rot. Bonds2

About 3-(5-cyano-1H-pyrazol-4-yl)benzoic acid

3-(5-cyano-1H-pyrazol-4-yl)benzoic acid (PubChem CID 56704825) has the molecular formula C11H7N3O2 and a molecular weight of 213.20 g/mol. Its IUPAC name is 3-(5-cyano-1H-pyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-cyano-1H-pyrazol-4-yl)benzoic acid
PubChem CID56704825
Molecular FormulaC11H7N3O2
Molecular Weight213.20 g/mol
Exact Mass213.05
IUPAC Name3-(5-cyano-1H-pyrazol-4-yl)benzoic acid
SMILESN#Cc1[nH]ncc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C11H7N3O2/c12-5-10-9(6-13-14-10)7-2-1-3-8(4-7)11(15)16/h1-4,6H,(H,13,14)(H,15,16)
InChIKeyLSYLYDVAVLZURZ-UHFFFAOYSA-N
XLogP1.65
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-1H-pyrazol-4-yl)benzoic acid?
The IUPAC name of 3-(5-cyano-1H-pyrazol-4-yl)benzoic acid (CID 56704825) is 3-(5-cyano-1H-pyrazol-4-yl)benzoic acid.
What is the SMILES notation for 3-(5-cyano-1H-pyrazol-4-yl)benzoic acid?
The canonical SMILES for 3-(5-cyano-1H-pyrazol-4-yl)benzoic acid is N#Cc1[nH]ncc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(5-cyano-1H-pyrazol-4-yl)benzoic acid?
The InChIKey is LSYLYDVAVLZURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2/c12-5-10-9(6-13-14-10)7-2-1-3-8(4-7)11(15)16/h1-4,6H,(H,13,14)(H,15,16).
What are the key properties of 3-(5-cyano-1H-pyrazol-4-yl)benzoic acid?
3-(5-cyano-1H-pyrazol-4-yl)benzoic acid has a molecular weight of 213.20 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-1H-pyrazol-4-yl)benzoic acid is sourced from PubChem (CID 56704825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).