1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-propoxypyrazole-3-carboxamide

C16H21N5O4 — CID 158941953

IUPAC1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-propoxypyrazole-3-carboxamide
SMILESC=CCON1C(=O)N2CC(n3ccc(C(=O)NOCCC)n3)=CC1C2
InChIInChI=1S/C16H21N5O4/c1-3-7-24-18-15(22)14-5-6-20(17-14)12-9-13-11-19(10-12)16(23)21(13)25-8-4-2/h4-6,9,13H,2-3,7-8,10-11H2,1H3,(H,18,22)
InChIKeyDDMQOJPOXHQZBG-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.03
Rot. Bonds8

About 1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-propoxypyrazole-3-carboxamide

1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-propoxypyrazole-3-carboxamide (PubChem CID 158941953) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-propoxypyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-propoxypyrazole-3-carboxamide
PubChem CID158941953
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-propoxypyrazole-3-carboxamide
SMILESC=CCON1C(=O)N2CC(n3ccc(C(=O)NOCCC)n3)=CC1C2
InChIInChI=1S/C16H21N5O4/c1-3-7-24-18-15(22)14-5-6-20(17-14)12-9-13-11-19(10-12)16(23)21(13)25-8-4-2/h4-6,9,13H,2-3,7-8,10-11H2,1H3,(H,18,22)
InChIKeyDDMQOJPOXHQZBG-UHFFFAOYSA-N
XLogP1.03
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-propoxypyrazole-3-carboxamide?
The IUPAC name of 1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-propoxypyrazole-3-carboxamide (CID 158941953) is 1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-propoxypyrazole-3-carboxamide.
What is the SMILES notation for 1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-propoxypyrazole-3-carboxamide?
The canonical SMILES for 1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-propoxypyrazole-3-carboxamide is C=CCON1C(=O)N2CC(n3ccc(C(=O)NOCCC)n3)=CC1C2.
What is the InChIKey of 1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-propoxypyrazole-3-carboxamide?
The InChIKey is DDMQOJPOXHQZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-3-7-24-18-15(22)14-5-6-20(17-14)12-9-13-11-19(10-12)16(23)21(13)25-8-4-2/h4-6,9,13H,2-3,7-8,10-11H2,1H3,(H,18,22).
What are the key properties of 1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-propoxypyrazole-3-carboxamide?
1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-propoxypyrazole-3-carboxamide has a molecular weight of 347.38 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)-N-propoxypyrazole-3-carboxamide is sourced from PubChem (CID 158941953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).