1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,2-a]pyridazine-5-carboxylic acid

C25H22N6O3 — CID 67839838

IUPAC1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,2-a]pyridazine-5-carboxylic acid
SMILESCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2cccc(C(=O)O)n12
InChIInChI=1S/C25H22N6O3/c1-2-6-21-20(24(32)30-14-5-9-22(25(33)34)31(21)30)15-16-10-12-17(13-11-16)18-7-3-4-8-19(18)23-26-28-29-27-23/h3-5,7-14H,2,6,15H2,1H3,(H,33,34)(H,26,27,28,29)
InChIKeyBUMREUOLCNUNFD-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.49
Rot. Bonds7

About 1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,2-a]pyridazine-5-carboxylic acid

1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,2-a]pyridazine-5-carboxylic acid (PubChem CID 67839838) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,2-a]pyridazine-5-carboxylic acid.

Molecular Properties

Compound Name1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,2-a]pyridazine-5-carboxylic acid
PubChem CID67839838
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,2-a]pyridazine-5-carboxylic acid
SMILESCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2cccc(C(=O)O)n12
InChIInChI=1S/C25H22N6O3/c1-2-6-21-20(24(32)30-14-5-9-22(25(33)34)31(21)30)15-16-10-12-17(13-11-16)18-7-3-4-8-19(18)23-26-28-29-27-23/h3-5,7-14H,2,6,15H2,1H3,(H,33,34)(H,26,27,28,29)
InChIKeyBUMREUOLCNUNFD-UHFFFAOYSA-N
XLogP3.49
TPSA117.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-butyl-1-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,8-dihydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
CID 67840700
3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-thiazole-5-carboxylic acid
CID 67869168
3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undeca-4,8-diene-1-carboxylic acid
CID 139647323
1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 67921146
2-methyl-4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one
CID 135525308
ethyl 1-[1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclopropane-1-carboxylate
CID 54253587
1-[1-butyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclohexane-1-carboxylic acid
CID 67815361
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10834137
2-butyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrazol-3-one
CID 91934767
5-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,7-dione
CID 135744239
1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
CID 54332669
4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carboxylic acid
CID 68573291

Frequently Asked Questions

What is the IUPAC name of 1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,2-a]pyridazine-5-carboxylic acid?
The IUPAC name of 1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,2-a]pyridazine-5-carboxylic acid (CID 67839838) is 1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,2-a]pyridazine-5-carboxylic acid.
What is the SMILES notation for 1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,2-a]pyridazine-5-carboxylic acid?
The canonical SMILES for 1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,2-a]pyridazine-5-carboxylic acid is CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2cccc(C(=O)O)n12.
What is the InChIKey of 1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,2-a]pyridazine-5-carboxylic acid?
The InChIKey is BUMREUOLCNUNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-2-6-21-20(24(32)30-14-5-9-22(25(33)34)31(21)30)15-16-10-12-17(13-11-16)18-7-3-4-8-19(18)23-26-28-29-27-23/h3-5,7-14H,2,6,15H2,1H3,(H,33,34)(H,26,27,28,29).
What are the key properties of 1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,2-a]pyridazine-5-carboxylic acid?
1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,2-a]pyridazine-5-carboxylic acid has a molecular weight of 454.49 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,2-a]pyridazine-5-carboxylic acid is sourced from PubChem (CID 67839838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).