N-[4-(7-bromo-2,3-dihydroimidazo[2,1-e]pyrazole-1-carbonyl)phenyl]prop-2-enamide

C15H13BrN4O2 — CID 166411726

IUPACN-[4-(7-bromo-2,3-dihydroimidazo[2,1-e]pyrazole-1-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCn3ncc(Br)c32)cc1
InChIInChI=1S/C15H13BrN4O2/c1-2-13(21)18-11-5-3-10(4-6-11)15(22)19-7-8-20-14(19)12(16)9-17-20/h2-6,9H,1,7-8H2,(H,18,21)
InChIKeyURFRRIZCJURXHB-UHFFFAOYSA-N
MW361.20 g/mol
LogP2.43
Rot. Bonds3

About N-[4-(7-bromo-2,3-dihydroimidazo[2,1-e]pyrazole-1-carbonyl)phenyl]prop-2-enamide

N-[4-(7-bromo-2,3-dihydroimidazo[2,1-e]pyrazole-1-carbonyl)phenyl]prop-2-enamide (PubChem CID 166411726) has the molecular formula C15H13BrN4O2 and a molecular weight of 361.20 g/mol. Its IUPAC name is N-[4-(7-bromo-2,3-dihydroimidazo[2,1-e]pyrazole-1-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(7-bromo-2,3-dihydroimidazo[2,1-e]pyrazole-1-carbonyl)phenyl]prop-2-enamide
PubChem CID166411726
Molecular FormulaC15H13BrN4O2
Molecular Weight361.20 g/mol
Exact Mass360.02
IUPAC NameN-[4-(7-bromo-2,3-dihydroimidazo[2,1-e]pyrazole-1-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCn3ncc(Br)c32)cc1
InChIInChI=1S/C15H13BrN4O2/c1-2-13(21)18-11-5-3-10(4-6-11)15(22)19-7-8-20-14(19)12(16)9-17-20/h2-6,9H,1,7-8H2,(H,18,21)
InChIKeyURFRRIZCJURXHB-UHFFFAOYSA-N
XLogP2.43
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[4-(7-bromo-2,3-dihydroimidazo[2,1-e]pyrazole-1-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(7-bromo-2,3-dihydroimidazo[2,1-e]pyrazole-1-carbonyl)phenyl]prop-2-enamide (CID 166411726) is N-[4-(7-bromo-2,3-dihydroimidazo[2,1-e]pyrazole-1-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(7-bromo-2,3-dihydroimidazo[2,1-e]pyrazole-1-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(7-bromo-2,3-dihydroimidazo[2,1-e]pyrazole-1-carbonyl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCn3ncc(Br)c32)cc1.
What is the InChIKey of N-[4-(7-bromo-2,3-dihydroimidazo[2,1-e]pyrazole-1-carbonyl)phenyl]prop-2-enamide?
The InChIKey is URFRRIZCJURXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O2/c1-2-13(21)18-11-5-3-10(4-6-11)15(22)19-7-8-20-14(19)12(16)9-17-20/h2-6,9H,1,7-8H2,(H,18,21).
What are the key properties of N-[4-(7-bromo-2,3-dihydroimidazo[2,1-e]pyrazole-1-carbonyl)phenyl]prop-2-enamide?
N-[4-(7-bromo-2,3-dihydroimidazo[2,1-e]pyrazole-1-carbonyl)phenyl]prop-2-enamide has a molecular weight of 361.20 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-bromo-2,3-dihydroimidazo[2,1-e]pyrazole-1-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 166411726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).