2-[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid

C23H20N6O2 — CID 15657947

IUPAC2-[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
SMILESC=CCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(=O)O
InChIInChI=1S/C23H20N6O2/c1-2-14-29(22-20(23(30)31)8-5-13-24-22)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)21-25-27-28-26-21/h2-13H,1,14-15H2,(H,30,31)(H,25,26,27,28)
InChIKeyDSHOSSDDDZCHAB-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.82
Rot. Bonds8

About 2-[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid

2-[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid (PubChem CID 15657947) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
PubChem CID15657947
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name2-[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
SMILESC=CCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(=O)O
InChIInChI=1S/C23H20N6O2/c1-2-14-29(22-20(23(30)31)8-5-13-24-22)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)21-25-27-28-26-21/h2-13H,1,14-15H2,(H,30,31)(H,25,26,27,28)
InChIKeyDSHOSSDDDZCHAB-UHFFFAOYSA-N
XLogP3.82
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]methyl-propylamino]pyridine-3-carboxylic acid
CID 19791731
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid
CID 15657980
3-methyl-2-[[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]butanoic acid
CID 139922777
8-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrido[2,3-b]pyrazine-7-carboxylic acid
CID 67874119
6-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1H-pyridine-3-carboxylic acid
CID 15657962
2-methyl-4-[2-methylpropyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid
CID 15657901
N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-2-amine
CID 15658030
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid
CID 19791774
2-(2H-tetrazol-5-yl)benzoic acid
CID 555192
1-(2-phenylethyl)-3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylic acid
CID 139665749
5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-ethylimidazole-4-carboxylic acid
CID 67820583
1,1,1-trifluoro-N-[[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]methyl]methanesulfonamide
CID 19791895

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid (CID 15657947) is 2-[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid is C=CCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(=O)O.
What is the InChIKey of 2-[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid?
The InChIKey is DSHOSSDDDZCHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c1-2-14-29(22-20(23(30)31)8-5-13-24-22)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)21-25-27-28-26-21/h2-13H,1,14-15H2,(H,30,31)(H,25,26,27,28).
What are the key properties of 2-[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid?
2-[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid has a molecular weight of 412.45 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 15657947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).