N-[1-(4-bromophenyl)ethylideneamino]-1-[(3-bromophenyl)methyl]-4-nitropyrazole-3-carboxamide

C19H15Br2N5O3 — CID 1272021

IUPACN-[1-(4-bromophenyl)ethylideneamino]-1-[(3-bromophenyl)methyl]-4-nitropyrazole-3-carboxamide
SMILESCC(=NNC(=O)c1nn(Cc2cccc(Br)c2)cc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C19H15Br2N5O3/c1-12(14-5-7-15(20)8-6-14)22-23-19(27)18-17(26(28)29)11-25(24-18)10-13-3-2-4-16(21)9-13/h2-9,11H,10H2,1H3,(H,23,27)
InChIKeyROPCBORSWVGONW-UHFFFAOYSA-N
MW521.17 g/mol
LogP4.52
Rot. Bonds6

About N-[1-(4-bromophenyl)ethylideneamino]-1-[(3-bromophenyl)methyl]-4-nitropyrazole-3-carboxamide

N-[1-(4-bromophenyl)ethylideneamino]-1-[(3-bromophenyl)methyl]-4-nitropyrazole-3-carboxamide (PubChem CID 1272021) has the molecular formula C19H15Br2N5O3 and a molecular weight of 521.17 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethylideneamino]-1-[(3-bromophenyl)methyl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethylideneamino]-1-[(3-bromophenyl)methyl]-4-nitropyrazole-3-carboxamide
PubChem CID1272021
Molecular FormulaC19H15Br2N5O3
Molecular Weight521.17 g/mol
Exact Mass518.95
IUPAC NameN-[1-(4-bromophenyl)ethylideneamino]-1-[(3-bromophenyl)methyl]-4-nitropyrazole-3-carboxamide
SMILESCC(=NNC(=O)c1nn(Cc2cccc(Br)c2)cc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C19H15Br2N5O3/c1-12(14-5-7-15(20)8-6-14)22-23-19(27)18-17(26(28)29)11-25(24-18)10-13-3-2-4-16(21)9-13/h2-9,11H,10H2,1H3,(H,23,27)
InChIKeyROPCBORSWVGONW-UHFFFAOYSA-N
XLogP4.52
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.17
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3-bromophenyl)methyl]-N-[(2-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 1275474
1-[(3-bromophenyl)methyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 135688800
1-[(3-bromophenyl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 135688853
1-[(3-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 136668313
1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 1273642
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 5499669
1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499935
1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 1272041
N-(3-bromophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19580041
3-bromo-N-[(E)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 7183815
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-nitrobenzamide
CID 5448440
N-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 4538116

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethylideneamino]-1-[(3-bromophenyl)methyl]-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[1-(4-bromophenyl)ethylideneamino]-1-[(3-bromophenyl)methyl]-4-nitropyrazole-3-carboxamide (CID 1272021) is N-[1-(4-bromophenyl)ethylideneamino]-1-[(3-bromophenyl)methyl]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethylideneamino]-1-[(3-bromophenyl)methyl]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethylideneamino]-1-[(3-bromophenyl)methyl]-4-nitropyrazole-3-carboxamide is CC(=NNC(=O)c1nn(Cc2cccc(Br)c2)cc1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethylideneamino]-1-[(3-bromophenyl)methyl]-4-nitropyrazole-3-carboxamide?
The InChIKey is ROPCBORSWVGONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Br2N5O3/c1-12(14-5-7-15(20)8-6-14)22-23-19(27)18-17(26(28)29)11-25(24-18)10-13-3-2-4-16(21)9-13/h2-9,11H,10H2,1H3,(H,23,27).
What are the key properties of N-[1-(4-bromophenyl)ethylideneamino]-1-[(3-bromophenyl)methyl]-4-nitropyrazole-3-carboxamide?
N-[1-(4-bromophenyl)ethylideneamino]-1-[(3-bromophenyl)methyl]-4-nitropyrazole-3-carboxamide has a molecular weight of 521.17 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethylideneamino]-1-[(3-bromophenyl)methyl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 1272021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).