3-phenyl-4-[3-(1H-pyrazol-5-yl)phenyl]-2-[3-(2H-tetrazol-5-yl)phenyl]butanoic acid

C26H22N6O2 — CID 54073955

IUPAC3-phenyl-4-[3-(1H-pyrazol-5-yl)phenyl]-2-[3-(2H-tetrazol-5-yl)phenyl]butanoic acid
SMILESO=C(O)C(c1cccc(-c2nn[nH]n2)c1)C(Cc1cccc(-c2ccn[nH]2)c1)c1ccccc1
InChIInChI=1S/C26H22N6O2/c33-26(34)24(20-10-5-11-21(16-20)25-29-31-32-30-25)22(18-7-2-1-3-8-18)15-17-6-4-9-19(14-17)23-12-13-27-28-23/h1-14,16,22,24H,15H2,(H,27,28)(H,33,34)(H,29,30,31,32)
InChIKeyLULQIEVJSREEEM-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.45
Rot. Bonds8

About 3-phenyl-4-[3-(1H-pyrazol-5-yl)phenyl]-2-[3-(2H-tetrazol-5-yl)phenyl]butanoic acid

3-phenyl-4-[3-(1H-pyrazol-5-yl)phenyl]-2-[3-(2H-tetrazol-5-yl)phenyl]butanoic acid (PubChem CID 54073955) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-phenyl-4-[3-(1H-pyrazol-5-yl)phenyl]-2-[3-(2H-tetrazol-5-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-phenyl-4-[3-(1H-pyrazol-5-yl)phenyl]-2-[3-(2H-tetrazol-5-yl)phenyl]butanoic acid
PubChem CID54073955
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC Name3-phenyl-4-[3-(1H-pyrazol-5-yl)phenyl]-2-[3-(2H-tetrazol-5-yl)phenyl]butanoic acid
SMILESO=C(O)C(c1cccc(-c2nn[nH]n2)c1)C(Cc1cccc(-c2ccn[nH]2)c1)c1ccccc1
InChIInChI=1S/C26H22N6O2/c33-26(34)24(20-10-5-11-21(16-20)25-29-31-32-30-25)22(18-7-2-1-3-8-18)15-17-6-4-9-19(14-17)23-12-13-27-28-23/h1-14,16,22,24H,15H2,(H,27,28)(H,33,34)(H,29,30,31,32)
InChIKeyLULQIEVJSREEEM-UHFFFAOYSA-N
XLogP4.45
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-[3-(1H-pyrazol-5-yl)phenyl]-2-[3-(2H-tetrazol-5-yl)phenyl]butanoic acid?
The IUPAC name of 3-phenyl-4-[3-(1H-pyrazol-5-yl)phenyl]-2-[3-(2H-tetrazol-5-yl)phenyl]butanoic acid (CID 54073955) is 3-phenyl-4-[3-(1H-pyrazol-5-yl)phenyl]-2-[3-(2H-tetrazol-5-yl)phenyl]butanoic acid.
What is the SMILES notation for 3-phenyl-4-[3-(1H-pyrazol-5-yl)phenyl]-2-[3-(2H-tetrazol-5-yl)phenyl]butanoic acid?
The canonical SMILES for 3-phenyl-4-[3-(1H-pyrazol-5-yl)phenyl]-2-[3-(2H-tetrazol-5-yl)phenyl]butanoic acid is O=C(O)C(c1cccc(-c2nn[nH]n2)c1)C(Cc1cccc(-c2ccn[nH]2)c1)c1ccccc1.
What is the InChIKey of 3-phenyl-4-[3-(1H-pyrazol-5-yl)phenyl]-2-[3-(2H-tetrazol-5-yl)phenyl]butanoic acid?
The InChIKey is LULQIEVJSREEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2/c33-26(34)24(20-10-5-11-21(16-20)25-29-31-32-30-25)22(18-7-2-1-3-8-18)15-17-6-4-9-19(14-17)23-12-13-27-28-23/h1-14,16,22,24H,15H2,(H,27,28)(H,33,34)(H,29,30,31,32).
What are the key properties of 3-phenyl-4-[3-(1H-pyrazol-5-yl)phenyl]-2-[3-(2H-tetrazol-5-yl)phenyl]butanoic acid?
3-phenyl-4-[3-(1H-pyrazol-5-yl)phenyl]-2-[3-(2H-tetrazol-5-yl)phenyl]butanoic acid has a molecular weight of 450.50 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-[3-(1H-pyrazol-5-yl)phenyl]-2-[3-(2H-tetrazol-5-yl)phenyl]butanoic acid is sourced from PubChem (CID 54073955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).