N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide

C13H13BrN4O2 — CID 5337016

IUPACN-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide
SMILESC/C(=N/NC(=O)CC1=NNC(=O)C1)c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN4O2/c1-8(9-2-4-10(14)5-3-9)15-17-12(19)6-11-7-13(20)18-16-11/h2-5H,6-7H2,1H3,(H,17,19)(H,18,20)/b15-8-
InChIKeyUZJRNYWFQDRPOQ-NVNXTCNLSA-N
MW337.18 g/mol
LogP1.56
Rot. Bonds4

About N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide

N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide (PubChem CID 5337016) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide
PubChem CID5337016
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC NameN-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide
SMILESC/C(=N/NC(=O)CC1=NNC(=O)C1)c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN4O2/c1-8(9-2-4-10(14)5-3-9)15-17-12(19)6-11-7-13(20)18-16-11/h2-5H,6-7H2,1H3,(H,17,19)(H,18,20)/b15-8-
InChIKeyUZJRNYWFQDRPOQ-NVNXTCNLSA-N
XLogP1.56
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide?
The IUPAC name of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide (CID 5337016) is N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide.
What is the SMILES notation for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide?
The canonical SMILES for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide is C/C(=N/NC(=O)CC1=NNC(=O)C1)c1ccc(Br)cc1.
What is the InChIKey of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide?
The InChIKey is UZJRNYWFQDRPOQ-NVNXTCNLSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c1-8(9-2-4-10(14)5-3-9)15-17-12(19)6-11-7-13(20)18-16-11/h2-5H,6-7H2,1H3,(H,17,19)(H,18,20)/b15-8-.
What are the key properties of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide?
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide has a molecular weight of 337.18 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide is sourced from PubChem (CID 5337016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).