N-[(Z)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-4-tert-butylbenzamide

C27H24BrN5O3 — CID 124632253

IUPACN-[(Z)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N/N=C\c2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C27H24BrN5O3/c1-27(2,3)21-8-4-19(5-9-21)26(34)30-29-16-20-17-32(23-12-14-24(15-13-23)33(35)36)31-25(20)18-6-10-22(28)11-7-18/h4-17H,1-3H3,(H,30,34)/b29-16-
InChIKeyXBMYOCKFMDXPNJ-MWLSYYOVSA-N
MW546.43 g/mol
LogP6.27
Rot. Bonds6

About N-[(Z)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-4-tert-butylbenzamide

N-[(Z)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-4-tert-butylbenzamide (PubChem CID 124632253) has the molecular formula C27H24BrN5O3 and a molecular weight of 546.43 g/mol. Its IUPAC name is N-[(Z)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(Z)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-4-tert-butylbenzamide
PubChem CID124632253
Molecular FormulaC27H24BrN5O3
Molecular Weight546.43 g/mol
Exact Mass545.11
IUPAC NameN-[(Z)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N/N=C\c2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C27H24BrN5O3/c1-27(2,3)21-8-4-19(5-9-21)26(34)30-29-16-20-17-32(23-12-14-24(15-13-23)33(35)36)31-25(20)18-6-10-22(28)11-7-18/h4-17H,1-3H3,(H,30,34)/b29-16-
InChIKeyXBMYOCKFMDXPNJ-MWLSYYOVSA-N
XLogP6.27
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.43
LogP ≤ 56.27
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

N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 34306104
N-[(E)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]nonanamide
CID 6272290
4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 4078955
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 2319723
N-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 2309980
1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea
CID 2330355
N-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide
CID 124587265
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6024301
4-chloro-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6872953
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-hydroxybenzamide
CID 6906212
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
CID 6179485
4-[1-(4-carboxyphenyl)-4-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid
CID 164517437

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-4-tert-butylbenzamide?
The IUPAC name of N-[(Z)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-4-tert-butylbenzamide (CID 124632253) is N-[(Z)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(Z)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-4-tert-butylbenzamide?
The canonical SMILES for N-[(Z)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)N/N=C\c2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[(Z)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-4-tert-butylbenzamide?
The InChIKey is XBMYOCKFMDXPNJ-MWLSYYOVSA-N. The full InChI is InChI=1S/C27H24BrN5O3/c1-27(2,3)21-8-4-19(5-9-21)26(34)30-29-16-20-17-32(23-12-14-24(15-13-23)33(35)36)31-25(20)18-6-10-22(28)11-7-18/h4-17H,1-3H3,(H,30,34)/b29-16-.
What are the key properties of N-[(Z)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-4-tert-butylbenzamide?
N-[(Z)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-4-tert-butylbenzamide has a molecular weight of 546.43 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-4-tert-butylbenzamide is sourced from PubChem (CID 124632253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).