5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide

C10H12BrN5O2 — CID 162381299

IUPAC5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC(n2nc(Br)c(C(N)=O)c2N)C1
InChIInChI=1S/C10H12BrN5O2/c1-2-6(17)15-3-5(4-15)16-9(12)7(10(13)18)8(11)14-16/h2,5H,1,3-4,12H2,(H2,13,18)
InChIKeyXUFKVNJPGXUQLU-UHFFFAOYSA-N
MW314.14 g/mol
LogP-0.10
Rot. Bonds3

About 5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide

5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide (PubChem CID 162381299) has the molecular formula C10H12BrN5O2 and a molecular weight of 314.14 g/mol. Its IUPAC name is 5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
PubChem CID162381299
Molecular FormulaC10H12BrN5O2
Molecular Weight314.14 g/mol
Exact Mass313.02
IUPAC Name5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC(n2nc(Br)c(C(N)=O)c2N)C1
InChIInChI=1S/C10H12BrN5O2/c1-2-6(17)15-3-5(4-15)16-9(12)7(10(13)18)8(11)14-16/h2,5H,1,3-4,12H2,(H2,13,18)
InChIKeyXUFKVNJPGXUQLU-UHFFFAOYSA-N
XLogP-0.10
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide (CID 162381299) is 5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide is C=CC(=O)N1CC(n2nc(Br)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?
The InChIKey is XUFKVNJPGXUQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5O2/c1-2-6(17)15-3-5(4-15)16-9(12)7(10(13)18)8(11)14-16/h2,5H,1,3-4,12H2,(H2,13,18).
What are the key properties of 5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?
5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide has a molecular weight of 314.14 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 162381299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).