3-(2-methylphenyl)-2-(tetrazolo[1,5-b]pyridazin-6-yl)propanoic acid

C14H13N5O2 — CID 104572929

IUPAC3-(2-methylphenyl)-2-(tetrazolo[1,5-b]pyridazin-6-yl)propanoic acid
SMILESCc1ccccc1CC(C(=O)O)c1ccc2nnnn2n1
InChIInChI=1S/C14H13N5O2/c1-9-4-2-3-5-10(9)8-11(14(20)21)12-6-7-13-15-17-18-19(13)16-12/h2-7,11H,8H2,1H3,(H,20,21)
InChIKeySHFWQNYHXJNAJM-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.24
Rot. Bonds4

About 3-(2-methylphenyl)-2-(tetrazolo[1,5-b]pyridazin-6-yl)propanoic acid

3-(2-methylphenyl)-2-(tetrazolo[1,5-b]pyridazin-6-yl)propanoic acid (PubChem CID 104572929) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-(2-methylphenyl)-2-(tetrazolo[1,5-b]pyridazin-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-methylphenyl)-2-(tetrazolo[1,5-b]pyridazin-6-yl)propanoic acid
PubChem CID104572929
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name3-(2-methylphenyl)-2-(tetrazolo[1,5-b]pyridazin-6-yl)propanoic acid
SMILESCc1ccccc1CC(C(=O)O)c1ccc2nnnn2n1
InChIInChI=1S/C14H13N5O2/c1-9-4-2-3-5-10(9)8-11(14(20)21)12-6-7-13-15-17-18-19(13)16-12/h2-7,11H,8H2,1H3,(H,20,21)
InChIKeySHFWQNYHXJNAJM-UHFFFAOYSA-N
XLogP1.24
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-bromo-2-pyridinyl)-3-(2-methylphenyl)propanoic acid
CID 104572904
3-(2-methylphenyl)-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanoic acid
CID 104572914
3-(2-methylphenyl)-2-(5-methylpyrimidin-2-yl)propanoic acid
CID 104572948
(2R)-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 39237237
2-(3-bromo-4-methyl-2-pyridinyl)-3-(2-methylphenyl)propanoic acid
CID 106879271
2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid
CID 104572950
2-(hydroxymethyl)-3-(2-methylphenyl)propanoic acid
CID 22418915
2-(3-methoxy-2-pyridinyl)-3-(2-methylphenyl)propanoic acid
CID 104572925
2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid
CID 104572946
(2R)-2-(diethylamino)-3-(2-methylphenyl)propanoic acid
CID 98822926
N-[3-[(2-methylphenyl)methoxy]phenyl]tetrazolo[1,5-b]pyridazin-6-amine
CID 133302114
3-(4-methylphenyl)-2-(tetrazolo[1,5-a]pyrazin-5-yl)propanoic acid
CID 104573126

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-2-(tetrazolo[1,5-b]pyridazin-6-yl)propanoic acid?
The IUPAC name of 3-(2-methylphenyl)-2-(tetrazolo[1,5-b]pyridazin-6-yl)propanoic acid (CID 104572929) is 3-(2-methylphenyl)-2-(tetrazolo[1,5-b]pyridazin-6-yl)propanoic acid.
What is the SMILES notation for 3-(2-methylphenyl)-2-(tetrazolo[1,5-b]pyridazin-6-yl)propanoic acid?
The canonical SMILES for 3-(2-methylphenyl)-2-(tetrazolo[1,5-b]pyridazin-6-yl)propanoic acid is Cc1ccccc1CC(C(=O)O)c1ccc2nnnn2n1.
What is the InChIKey of 3-(2-methylphenyl)-2-(tetrazolo[1,5-b]pyridazin-6-yl)propanoic acid?
The InChIKey is SHFWQNYHXJNAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-9-4-2-3-5-10(9)8-11(14(20)21)12-6-7-13-15-17-18-19(13)16-12/h2-7,11H,8H2,1H3,(H,20,21).
What are the key properties of 3-(2-methylphenyl)-2-(tetrazolo[1,5-b]pyridazin-6-yl)propanoic acid?
3-(2-methylphenyl)-2-(tetrazolo[1,5-b]pyridazin-6-yl)propanoic acid has a molecular weight of 283.29 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-2-(tetrazolo[1,5-b]pyridazin-6-yl)propanoic acid is sourced from PubChem (CID 104572929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).