2-[4-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-3-phenylpropanoic acid

C21H18ClN5O3 — CID 126663492

IUPAC2-[4-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)n1ccc(-c2cc(Cl)ccc2N2C=NNN2)cc1=O
InChIInChI=1S/C21H18ClN5O3/c22-16-6-7-18(27-13-23-24-25-27)17(12-16)15-8-9-26(20(28)11-15)19(21(29)30)10-14-4-2-1-3-5-14/h1-9,11-13,19,24-25H,10H2,(H,29,30)
InChIKeyKCDNLRVENPXELF-UHFFFAOYSA-N
MW423.86 g/mol
LogP2.81
Rot. Bonds6

About 2-[4-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-3-phenylpropanoic acid

2-[4-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-3-phenylpropanoic acid (PubChem CID 126663492) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-3-phenylpropanoic acid
PubChem CID126663492
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC Name2-[4-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)n1ccc(-c2cc(Cl)ccc2N2C=NNN2)cc1=O
InChIInChI=1S/C21H18ClN5O3/c22-16-6-7-18(27-13-23-24-25-27)17(12-16)15-8-9-26(20(28)11-15)19(21(29)30)10-14-4-2-1-3-5-14/h1-9,11-13,19,24-25H,10H2,(H,29,30)
InChIKeyKCDNLRVENPXELF-UHFFFAOYSA-N
XLogP2.81
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-3-phenylpropanoic acid (CID 126663492) is 2-[4-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)n1ccc(-c2cc(Cl)ccc2N2C=NNN2)cc1=O.
What is the InChIKey of 2-[4-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-3-phenylpropanoic acid?
The InChIKey is KCDNLRVENPXELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c22-16-6-7-18(27-13-23-24-25-27)17(12-16)15-8-9-26(20(28)11-15)19(21(29)30)10-14-4-2-1-3-5-14/h1-9,11-13,19,24-25H,10H2,(H,29,30).
What are the key properties of 2-[4-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-3-phenylpropanoic acid?
2-[4-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-3-phenylpropanoic acid has a molecular weight of 423.86 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-3-phenylpropanoic acid is sourced from PubChem (CID 126663492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).