5-bromo-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]furan-2-carboxamide

C16H13BrN4O3 — CID 135685234

IUPAC5-bromo-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]furan-2-carboxamide
SMILESCOc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C16H13BrN4O3/c1-23-12-4-2-10(3-5-12)15-11(8-18-20-15)9-19-21-16(22)13-6-7-14(17)24-13/h2-9H,1H3,(H,18,20)(H,21,22)/b19-9+
InChIKeyYRQZRVVKDMGSSI-DJKKODMXSA-N
MW389.21 g/mol
LogP3.20
Rot. Bonds5

About 5-bromo-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]furan-2-carboxamide

5-bromo-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]furan-2-carboxamide (PubChem CID 135685234) has the molecular formula C16H13BrN4O3 and a molecular weight of 389.21 g/mol. Its IUPAC name is 5-bromo-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]furan-2-carboxamide
PubChem CID135685234
Molecular FormulaC16H13BrN4O3
Molecular Weight389.21 g/mol
Exact Mass388.02
IUPAC Name5-bromo-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]furan-2-carboxamide
SMILESCOc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C16H13BrN4O3/c1-23-12-4-2-10(3-5-12)15-11(8-18-20-15)9-19-21-16(22)13-6-7-14(17)24-13/h2-9H,1H3,(H,18,20)(H,21,22)/b19-9+
InChIKeyYRQZRVVKDMGSSI-DJKKODMXSA-N
XLogP3.20
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 53.20
H-Bond Donors ≤ 52
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

4-fluoro-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135685168
3-ethoxy-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135684065
4-hydroxy-3-methoxy-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135647372
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-propoxybenzamide
CID 3601077
N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135620182
5-chloro-2-methoxy-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135683238
N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]hexadecanamide
CID 135647384
4-methoxy-N-[[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135980784
4-methoxy-N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135729114
4-bromo-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135892472
2-N,5-N-bis[(2-bromo-5-methoxyphenyl)methylideneamino]furan-2,5-dicarboxamide
CID 4583740
3-bromo-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135892470

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]furan-2-carboxamide (CID 135685234) is 5-bromo-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]furan-2-carboxamide is COc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of 5-bromo-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]furan-2-carboxamide?
The InChIKey is YRQZRVVKDMGSSI-DJKKODMXSA-N. The full InChI is InChI=1S/C16H13BrN4O3/c1-23-12-4-2-10(3-5-12)15-11(8-18-20-15)9-19-21-16(22)13-6-7-14(17)24-13/h2-9H,1H3,(H,18,20)(H,21,22)/b19-9+.
What are the key properties of 5-bromo-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]furan-2-carboxamide?
5-bromo-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]furan-2-carboxamide has a molecular weight of 389.21 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 135685234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).