N'-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide

C25H20BrN5O2 — CID 3519058

IUPACN'-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide
SMILESCc1cccc(NC(=O)C(=O)NN=Cc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)c1
InChIInChI=1S/C25H20BrN5O2/c1-17-6-5-7-21(14-17)28-24(32)25(33)29-27-15-19-16-31(22-8-3-2-4-9-22)30-23(19)18-10-12-20(26)13-11-18/h2-16H,1H3,(H,28,32)(H,29,33)
InChIKeyMTGZSNPEPAQILN-UHFFFAOYSA-N
MW502.37 g/mol
LogP4.70
Rot. Bonds5

About N'-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide

N'-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide (PubChem CID 3519058) has the molecular formula C25H20BrN5O2 and a molecular weight of 502.37 g/mol. Its IUPAC name is N'-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide.

Molecular Properties

Compound NameN'-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide
PubChem CID3519058
Molecular FormulaC25H20BrN5O2
Molecular Weight502.37 g/mol
Exact Mass501.08
IUPAC NameN'-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide
SMILESCc1cccc(NC(=O)C(=O)NN=Cc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)c1
InChIInChI=1S/C25H20BrN5O2/c1-17-6-5-7-21(14-17)28-24(32)25(33)29-27-15-19-16-31(22-8-3-2-4-9-22)30-23(19)18-10-12-20(26)13-11-18/h2-16H,1H3,(H,28,32)(H,29,33)
InChIKeyMTGZSNPEPAQILN-UHFFFAOYSA-N
XLogP4.70
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.37
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-N'-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
CID 6014809
N'-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 3553633
N-(3-methylphenyl)-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
CID 4662365
N-(3-methylphenyl)-N'-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
CID 6179064
N-(3-methoxyphenyl)-N'-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
CID 51061241
N-cyclopropyl-N'-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
CID 9352555
N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-N'-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
CID 6163139
N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
CID 3446758
N-(2-chlorophenyl)-N'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]oxamide
CID 51061323
5-bromo-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]furan-2-carboxamide
CID 6267958
5-bromo-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 4641327
1-(4-bromophenyl)-3-[[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]urea
CID 162396028

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide?
The IUPAC name of N'-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide (CID 3519058) is N'-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide.
What is the SMILES notation for N'-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide?
The canonical SMILES for N'-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide is Cc1cccc(NC(=O)C(=O)NN=Cc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)c1.
What is the InChIKey of N'-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide?
The InChIKey is MTGZSNPEPAQILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN5O2/c1-17-6-5-7-21(14-17)28-24(32)25(33)29-27-15-19-16-31(22-8-3-2-4-9-22)30-23(19)18-10-12-20(26)13-11-18/h2-16H,1H3,(H,28,32)(H,29,33).
What are the key properties of N'-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide?
N'-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide has a molecular weight of 502.37 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide is sourced from PubChem (CID 3519058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).