5-bromo-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]furan-2-carboxamide

C22H17BrN4O2 — CID 6267958

IUPAC5-bromo-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]furan-2-carboxamide
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C22H17BrN4O2/c1-15-6-5-7-16(12-15)21-17(14-27(26-21)18-8-3-2-4-9-18)13-24-25-22(28)19-10-11-20(23)29-19/h2-14H,1H3,(H,25,28)/b24-13-
InChIKeyARRZDTSQRFTAIC-CFRMEGHHSA-N
MW449.31 g/mol
LogP4.97
Rot. Bonds5

About 5-bromo-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]furan-2-carboxamide

5-bromo-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]furan-2-carboxamide (PubChem CID 6267958) has the molecular formula C22H17BrN4O2 and a molecular weight of 449.31 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]furan-2-carboxamide
PubChem CID6267958
Molecular FormulaC22H17BrN4O2
Molecular Weight449.31 g/mol
Exact Mass448.05
IUPAC Name5-bromo-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]furan-2-carboxamide
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C22H17BrN4O2/c1-15-6-5-7-16(12-15)21-17(14-27(26-21)18-8-3-2-4-9-18)13-24-25-22(28)19-10-11-20(23)29-19/h2-14H,1H3,(H,25,28)/b24-13-
InChIKeyARRZDTSQRFTAIC-CFRMEGHHSA-N
XLogP4.97
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-bromo-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 4641327
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CID 3532181
N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tetradecanamide
CID 124632202
N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]cyclohexanecarboxamide
CID 51061602
4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 51061156
3-chloro-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 6272285
N'-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 3519058
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-hydroxybenzamide
CID 1051210
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide
CID 6068870
N-[(Z)-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methylideneamino]furan-2-carboxamide
CID 9175450
(E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 156700548
3-methyl-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 6249243

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]furan-2-carboxamide (CID 6267958) is 5-bromo-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]furan-2-carboxamide is Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)c2ccc(Br)o2)c1.
What is the InChIKey of 5-bromo-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]furan-2-carboxamide?
The InChIKey is ARRZDTSQRFTAIC-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H17BrN4O2/c1-15-6-5-7-16(12-15)21-17(14-27(26-21)18-8-3-2-4-9-18)13-24-25-22(28)19-10-11-20(23)29-19/h2-14H,1H3,(H,25,28)/b24-13-.
What are the key properties of 5-bromo-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]furan-2-carboxamide?
5-bromo-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]furan-2-carboxamide has a molecular weight of 449.31 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 6267958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).