methyl 3-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

C15H21N3O4 — CID 169193857

IUPACmethyl 3-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCOC(=O)C(=CC1CCc2ccnn21)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21N3O4/c1-15(2,3)22-14(20)17-12(13(19)21-4)9-11-6-5-10-7-8-16-18(10)11/h7-9,11H,5-6H2,1-4H3,(H,17,20)
InChIKeyUOTAQMORNACVSY-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.95
Rot. Bonds3

About methyl 3-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

methyl 3-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (PubChem CID 169193857) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 3-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
PubChem CID169193857
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Namemethyl 3-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCOC(=O)C(=CC1CCc2ccnn21)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21N3O4/c1-15(2,3)22-14(20)17-12(13(19)21-4)9-11-6-5-10-7-8-16-18(10)11/h7-9,11H,5-6H2,1-4H3,(H,17,20)
InChIKeyUOTAQMORNACVSY-UHFFFAOYSA-N
XLogP1.95
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The IUPAC name of methyl 3-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (CID 169193857) is methyl 3-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.
What is the SMILES notation for methyl 3-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The canonical SMILES for methyl 3-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is COC(=O)C(=CC1CCc2ccnn21)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The InChIKey is UOTAQMORNACVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-15(2,3)22-14(20)17-12(13(19)21-4)9-11-6-5-10-7-8-16-18(10)11/h7-9,11H,5-6H2,1-4H3,(H,17,20).
What are the key properties of methyl 3-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
methyl 3-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate has a molecular weight of 307.35 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is sourced from PubChem (CID 169193857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).