2-pyrazol-1-yl-4-(tetrazol-1-yl)benzoic acid

C11H8N6O2 — CID 16767338

IUPAC2-pyrazol-1-yl-4-(tetrazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2cnnn2)cc1-n1cccn1
InChIInChI=1S/C11H8N6O2/c18-11(19)9-3-2-8(17-7-12-14-15-17)6-10(9)16-5-1-4-13-16/h1-7H,(H,18,19)
InChIKeyBJDCXMBODPAJPA-UHFFFAOYSA-N
MW256.23 g/mol
LogP0.55
Rot. Bonds3

About 2-pyrazol-1-yl-4-(tetrazol-1-yl)benzoic acid

2-pyrazol-1-yl-4-(tetrazol-1-yl)benzoic acid (PubChem CID 16767338) has the molecular formula C11H8N6O2 and a molecular weight of 256.23 g/mol. Its IUPAC name is 2-pyrazol-1-yl-4-(tetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-pyrazol-1-yl-4-(tetrazol-1-yl)benzoic acid
PubChem CID16767338
Molecular FormulaC11H8N6O2
Molecular Weight256.23 g/mol
Exact Mass256.07
IUPAC Name2-pyrazol-1-yl-4-(tetrazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2cnnn2)cc1-n1cccn1
InChIInChI=1S/C11H8N6O2/c18-11(19)9-3-2-8(17-7-12-14-15-17)6-10(9)16-5-1-4-13-16/h1-7H,(H,18,19)
InChIKeyBJDCXMBODPAJPA-UHFFFAOYSA-N
XLogP0.55
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-pyrazol-1-yl-4-(tetrazol-1-yl)benzoic acid?
The IUPAC name of 2-pyrazol-1-yl-4-(tetrazol-1-yl)benzoic acid (CID 16767338) is 2-pyrazol-1-yl-4-(tetrazol-1-yl)benzoic acid.
What is the SMILES notation for 2-pyrazol-1-yl-4-(tetrazol-1-yl)benzoic acid?
The canonical SMILES for 2-pyrazol-1-yl-4-(tetrazol-1-yl)benzoic acid is O=C(O)c1ccc(-n2cnnn2)cc1-n1cccn1.
What is the InChIKey of 2-pyrazol-1-yl-4-(tetrazol-1-yl)benzoic acid?
The InChIKey is BJDCXMBODPAJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O2/c18-11(19)9-3-2-8(17-7-12-14-15-17)6-10(9)16-5-1-4-13-16/h1-7H,(H,18,19).
What are the key properties of 2-pyrazol-1-yl-4-(tetrazol-1-yl)benzoic acid?
2-pyrazol-1-yl-4-(tetrazol-1-yl)benzoic acid has a molecular weight of 256.23 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazol-1-yl-4-(tetrazol-1-yl)benzoic acid is sourced from PubChem (CID 16767338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).