1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid

C27H30N6O4 — CID 67811401

IUPAC1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
SMILESCCCCc1c(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C(C)CCC2C(=O)O
InChIInChI=1S/C27H30N6O4/c1-3-4-9-22-24(26(34)33-23(27(35)36)15-10-17(2)32(22)33)37-16-18-11-13-19(14-12-18)20-7-5-6-8-21(20)25-28-30-31-29-25/h5-8,11-14,17,23H,3-4,9-10,15-16H2,1-2H3,(H,35,36)(H,28,29,30,31)
InChIKeyZINATDWFWFAMMJ-UHFFFAOYSA-N
MW502.58 g/mol
LogP4.40
Rot. Bonds9

About 1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid

1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid (PubChem CID 67811401) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is 1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid.

Molecular Properties

Compound Name1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
PubChem CID67811401
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC Name1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
SMILESCCCCc1c(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C(C)CCC2C(=O)O
InChIInChI=1S/C27H30N6O4/c1-3-4-9-22-24(26(34)33-23(27(35)36)15-10-17(2)32(22)33)37-16-18-11-13-19(14-12-18)20-7-5-6-8-21(20)25-28-30-31-29-25/h5-8,11-14,17,23H,3-4,9-10,15-16H2,1-2H3,(H,35,36)(H,28,29,30,31)
InChIKeyZINATDWFWFAMMJ-UHFFFAOYSA-N
XLogP4.40
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid with MolForge

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Related Compounds

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
N-tert-butyl-8-methyl-3-oxo-1-pentyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxamide
CID 67840419
ethyl 3-[[1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]methyl]benzoate
CID 67840864
1-(2,2-dimethylpropanoyloxy)ethyl 8-methyl-3-oxo-1-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate
CID 67840409
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
2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydropyrimidin-6-one
CID 67903184
[2-butyl-5-fluoro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl butanoate
CID 145006094
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-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 18942283
4-butyl-1-(cyclohexanecarbonyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741581
4-butyl-1-(cyclohexylmethyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741583
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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid?
The IUPAC name of 1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid (CID 67811401) is 1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid.
What is the SMILES notation for 1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid?
The canonical SMILES for 1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid is CCCCc1c(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C(C)CCC2C(=O)O.
What is the InChIKey of 1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid?
The InChIKey is ZINATDWFWFAMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-3-4-9-22-24(26(34)33-23(27(35)36)15-10-17(2)32(22)33)37-16-18-11-13-19(14-12-18)20-7-5-6-8-21(20)25-28-30-31-29-25/h5-8,11-14,17,23H,3-4,9-10,15-16H2,1-2H3,(H,35,36)(H,28,29,30,31).
What are the key properties of 1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid?
1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid has a molecular weight of 502.58 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid is sourced from PubChem (CID 67811401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).