N-[(E)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]nonanamide

C25H28BrN5O3 — CID 6272290

IUPACN-[(E)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]nonanamide
SMILESCCCCCCCCC(=O)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C25H28BrN5O3/c1-2-3-4-5-6-7-8-24(32)28-27-17-20-18-30(22-13-15-23(16-14-22)31(33)34)29-25(20)19-9-11-21(26)12-10-19/h9-18H,2-8H2,1H3,(H,28,32)/b27-17+
InChIKeyBMYZWYLAQCIXED-WPWMEQJKSA-N
MW526.44 g/mol
LogP6.41
Rot. Bonds12

About N-[(E)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]nonanamide

N-[(E)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]nonanamide (PubChem CID 6272290) has the molecular formula C25H28BrN5O3 and a molecular weight of 526.44 g/mol. Its IUPAC name is N-[(E)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]nonanamide.

Molecular Properties

Compound NameN-[(E)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]nonanamide
PubChem CID6272290
Molecular FormulaC25H28BrN5O3
Molecular Weight526.44 g/mol
Exact Mass525.14
IUPAC NameN-[(E)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]nonanamide
SMILESCCCCCCCCC(=O)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C25H28BrN5O3/c1-2-3-4-5-6-7-8-24(32)28-27-17-20-18-30(22-13-15-23(16-14-22)31(33)34)29-25(20)19-9-11-21(26)12-10-19/h9-18H,2-8H2,1H3,(H,28,32)/b27-17+
InChIKeyBMYZWYLAQCIXED-WPWMEQJKSA-N
XLogP6.41
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.44
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-[(Z)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-4-tert-butylbenzamide
CID 124632253
N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tridecanamide
CID 2856899
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide
CID 51061304
N-[2-[(2Z)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide
CID 6026582
N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tetradecanamide
CID 124632202
1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea
CID 2330355
N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide
CID 4955557
N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]tetradecanamide
CID 3725202
N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 34306104
N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 6175507
N-[2-[(2Z)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 124541152
4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 4078955

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]nonanamide?
The IUPAC name of N-[(E)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]nonanamide (CID 6272290) is N-[(E)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]nonanamide.
What is the SMILES notation for N-[(E)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]nonanamide?
The canonical SMILES for N-[(E)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]nonanamide is CCCCCCCCC(=O)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2)nc1-c1ccc(Br)cc1.
What is the InChIKey of N-[(E)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]nonanamide?
The InChIKey is BMYZWYLAQCIXED-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H28BrN5O3/c1-2-3-4-5-6-7-8-24(32)28-27-17-20-18-30(22-13-15-23(16-14-22)31(33)34)29-25(20)19-9-11-21(26)12-10-19/h9-18H,2-8H2,1H3,(H,28,32)/b27-17+.
What are the key properties of N-[(E)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]nonanamide?
N-[(E)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]nonanamide has a molecular weight of 526.44 g/mol, XLogP of 6.41, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]nonanamide is sourced from PubChem (CID 6272290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).