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

C15H17BrN4O2 — CID 6981886

IUPACN-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
SMILESC/C(=N/NC(=O)CCc1c(C)[nH][nH]c1=O)c1ccc(Br)cc1
InChIInChI=1S/C15H17BrN4O2/c1-9(11-3-5-12(16)6-4-11)17-19-14(21)8-7-13-10(2)18-20-15(13)22/h3-6H,7-8H2,1-2H3,(H,19,21)(H2,18,20,22)/b17-9-
InChIKeyVVUPODPIOFOJNM-MFOYZWKCSA-N
MW365.23 g/mol
LogP2.25
Rot. Bonds5

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

N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide (PubChem CID 6981886) has the molecular formula C15H17BrN4O2 and a molecular weight of 365.23 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
PubChem CID6981886
Molecular FormulaC15H17BrN4O2
Molecular Weight365.23 g/mol
Exact Mass364.05
IUPAC NameN-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
SMILESC/C(=N/NC(=O)CCc1c(C)[nH][nH]c1=O)c1ccc(Br)cc1
InChIInChI=1S/C15H17BrN4O2/c1-9(11-3-5-12(16)6-4-11)17-19-14(21)8-7-13-10(2)18-20-15(13)22/h3-6H,7-8H2,1-2H3,(H,19,21)(H2,18,20,22)/b17-9-
InChIKeyVVUPODPIOFOJNM-MFOYZWKCSA-N
XLogP2.25
TPSA90.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]propanamide
CID 6252712
N,N'-bis[1-(4-bromophenyl)ethylideneamino]heptanediamide
CID 4582452
2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide
CID 6054179
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]propanamide
CID 5392898
N-[1-(4-aminophenyl)ethylideneamino]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 687821
2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]acetamide
CID 5393103
N-[1-(4-bromophenyl)ethylideneamino]-2-phenylacetamide
CID 780756
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
CID 91897432
N-[(E)-1-(4-bromophenyl)ethylideneamino]-2-nitroacetamide
CID 51342256
N-[(E)-1-(4-bromophenyl)ethylideneamino]-2-(4-methylanilino)acetamide
CID 5457542
N-[1-(4-bromophenyl)ethylideneamino]-2-(4-fluoroanilino)acetamide
CID 3461885
3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 7064167

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide?
The IUPAC name of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide (CID 6981886) is N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide.
What is the SMILES notation for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide?
The canonical SMILES for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide is C/C(=N/NC(=O)CCc1c(C)[nH][nH]c1=O)c1ccc(Br)cc1.
What is the InChIKey of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide?
The InChIKey is VVUPODPIOFOJNM-MFOYZWKCSA-N. The full InChI is InChI=1S/C15H17BrN4O2/c1-9(11-3-5-12(16)6-4-11)17-19-14(21)8-7-13-10(2)18-20-15(13)22/h3-6H,7-8H2,1-2H3,(H,19,21)(H2,18,20,22)/b17-9-.
What are the key properties of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide?
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide has a molecular weight of 365.23 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide is sourced from PubChem (CID 6981886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).