prop-2-enyl 3-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-2-carboxylate

C18H25N3O6 — CID 134925528

IUPACprop-2-enyl 3-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-2-carboxylate
SMILESC=CCOC(=O)C1=C(C(C)=O)N2C(=O)C(NC(=O)OC(C)(C)C)CCN2C1
InChIInChI=1S/C18H25N3O6/c1-6-9-26-16(24)12-10-20-8-7-13(19-17(25)27-18(3,4)5)15(23)21(20)14(12)11(2)22/h6,13H,1,7-10H2,2-5H3,(H,19,25)
InChIKeyQPSXJTLGEVKPPI-UHFFFAOYSA-N
MW379.41 g/mol
LogP0.91
Rot. Bonds5

About prop-2-enyl 3-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-2-carboxylate

prop-2-enyl 3-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-2-carboxylate (PubChem CID 134925528) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is prop-2-enyl 3-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-2-carboxylate
PubChem CID134925528
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Nameprop-2-enyl 3-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-2-carboxylate
SMILESC=CCOC(=O)C1=C(C(C)=O)N2C(=O)C(NC(=O)OC(C)(C)C)CCN2C1
InChIInChI=1S/C18H25N3O6/c1-6-9-26-16(24)12-10-20-8-7-13(19-17(25)27-18(3,4)5)15(23)21(20)14(12)11(2)22/h6,13H,1,7-10H2,2-5H3,(H,19,25)
InChIKeyQPSXJTLGEVKPPI-UHFFFAOYSA-N
XLogP0.91
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-6-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate
CID 157497193
tert-butyl N-[(3S)-1-amino-2-oxopyrrolidin-3-yl]carbamate
CID 45092234
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
tert-butyl N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 72533232
tert-butyl N-[(3R)-1-(cyclohexylmethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 86603752
methyl N-[(3R)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]carbamate
CID 78427620
2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid
CID 67945795
tert-butyl N-[(3R)-1-(1-carbamoylcyclopentyl)-2-oxopyrrolidin-3-yl]carbamate
CID 10614962
methyl 4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]pentanoate
CID 611542
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(2-phenylethylcarbamoyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate
CID 162131298
tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopiperidine-1-carboxylate
CID 71567400
tert-butyl N-[3-oxo-2-(2,2,2-trifluoroethyl)-1,2-oxazolidin-4-yl]carbamate
CID 89488563

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-2-carboxylate?
The IUPAC name of prop-2-enyl 3-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-2-carboxylate (CID 134925528) is prop-2-enyl 3-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-2-carboxylate.
What is the SMILES notation for prop-2-enyl 3-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-2-carboxylate?
The canonical SMILES for prop-2-enyl 3-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-2-carboxylate is C=CCOC(=O)C1=C(C(C)=O)N2C(=O)C(NC(=O)OC(C)(C)C)CCN2C1.
What is the InChIKey of prop-2-enyl 3-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-2-carboxylate?
The InChIKey is QPSXJTLGEVKPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-6-9-26-16(24)12-10-20-8-7-13(19-17(25)27-18(3,4)5)15(23)21(20)14(12)11(2)22/h6,13H,1,7-10H2,2-5H3,(H,19,25).
What are the key properties of prop-2-enyl 3-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-2-carboxylate?
prop-2-enyl 3-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-2-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-2-carboxylate is sourced from PubChem (CID 134925528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).