2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxo-5-phenyl-7,8-dihydro-6H-pyrazolo[1,2-a]pyridazin-2-yl]acetic acid

C21H26N2O6 — CID 70574904

IUPAC2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxo-5-phenyl-7,8-dihydro-6H-pyrazolo[1,2-a]pyridazin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)C1(c2ccccc2)CCCN2C(=O)C(C)(CC(=O)O)C(=O)N21
InChIInChI=1S/C21H26N2O6/c1-19(2,3)29-18(28)21(14-9-6-5-7-10-14)11-8-12-22-16(26)20(4,13-15(24)25)17(27)23(21)22/h5-7,9-10H,8,11-13H2,1-4H3,(H,24,25)
InChIKeyFHGZFAVECIKABD-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.08
Rot. Bonds4

About 2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxo-5-phenyl-7,8-dihydro-6H-pyrazolo[1,2-a]pyridazin-2-yl]acetic acid

2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxo-5-phenyl-7,8-dihydro-6H-pyrazolo[1,2-a]pyridazin-2-yl]acetic acid (PubChem CID 70574904) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxo-5-phenyl-7,8-dihydro-6H-pyrazolo[1,2-a]pyridazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxo-5-phenyl-7,8-dihydro-6H-pyrazolo[1,2-a]pyridazin-2-yl]acetic acid
PubChem CID70574904
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxo-5-phenyl-7,8-dihydro-6H-pyrazolo[1,2-a]pyridazin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)C1(c2ccccc2)CCCN2C(=O)C(C)(CC(=O)O)C(=O)N21
InChIInChI=1S/C21H26N2O6/c1-19(2,3)29-18(28)21(14-9-6-5-7-10-14)11-8-12-22-16(26)20(4,13-15(24)25)17(27)23(21)22/h5-7,9-10H,8,11-13H2,1-4H3,(H,24,25)
InChIKeyFHGZFAVECIKABD-UHFFFAOYSA-N
XLogP2.08
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxo-5-phenyl-7,8-dihydro-6H-pyrazolo[1,2-a]pyridazin-2-yl]acetic acid?
The IUPAC name of 2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxo-5-phenyl-7,8-dihydro-6H-pyrazolo[1,2-a]pyridazin-2-yl]acetic acid (CID 70574904) is 2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxo-5-phenyl-7,8-dihydro-6H-pyrazolo[1,2-a]pyridazin-2-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxo-5-phenyl-7,8-dihydro-6H-pyrazolo[1,2-a]pyridazin-2-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxo-5-phenyl-7,8-dihydro-6H-pyrazolo[1,2-a]pyridazin-2-yl]acetic acid is CC(C)(C)OC(=O)C1(c2ccccc2)CCCN2C(=O)C(C)(CC(=O)O)C(=O)N21.
What is the InChIKey of 2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxo-5-phenyl-7,8-dihydro-6H-pyrazolo[1,2-a]pyridazin-2-yl]acetic acid?
The InChIKey is FHGZFAVECIKABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-19(2,3)29-18(28)21(14-9-6-5-7-10-14)11-8-12-22-16(26)20(4,13-15(24)25)17(27)23(21)22/h5-7,9-10H,8,11-13H2,1-4H3,(H,24,25).
What are the key properties of 2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxo-5-phenyl-7,8-dihydro-6H-pyrazolo[1,2-a]pyridazin-2-yl]acetic acid?
2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxo-5-phenyl-7,8-dihydro-6H-pyrazolo[1,2-a]pyridazin-2-yl]acetic acid has a molecular weight of 402.45 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxo-5-phenyl-7,8-dihydro-6H-pyrazolo[1,2-a]pyridazin-2-yl]acetic acid is sourced from PubChem (CID 70574904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).