N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide

C17H13BrN4O2 — CID 5345696

IUPACN-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
SMILESO=C(N/N=C/C(Br)=C/c1ccccc1)c1cc(-c2ccco2)[nH]n1
InChIInChI=1S/C17H13BrN4O2/c18-13(9-12-5-2-1-3-6-12)11-19-22-17(23)15-10-14(20-21-15)16-7-4-8-24-16/h1-11H,(H,20,21)(H,22,23)/b13-9-,19-11+
InChIKeyPCXZMSLUXJTINS-FKDPSPLQSA-N
MW385.22 g/mol
LogP3.82
Rot. Bonds5

About N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide

N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide (PubChem CID 5345696) has the molecular formula C17H13BrN4O2 and a molecular weight of 385.22 g/mol. Its IUPAC name is N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
PubChem CID5345696
Molecular FormulaC17H13BrN4O2
Molecular Weight385.22 g/mol
Exact Mass384.02
IUPAC NameN-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
SMILESO=C(N/N=C/C(Br)=C/c1ccccc1)c1cc(-c2ccco2)[nH]n1
InChIInChI=1S/C17H13BrN4O2/c18-13(9-12-5-2-1-3-6-12)11-19-22-17(23)15-10-14(20-21-15)16-7-4-8-24-16/h1-11H,(H,20,21)(H,22,23)/b13-9-,19-11+
InChIKeyPCXZMSLUXJTINS-FKDPSPLQSA-N
XLogP3.82
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbohydrazide
CID 727435
3-(furan-2-yl)-N'-[(4-methylcyclohexyl)carbonyl]-1H-pyrazole-5-carbohydrazide
CID 3263209
3-(4-chlorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 5343127
5-(5-methylfuran-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6146666
3-(4-ethylphenyl)-N'-[(E)-furan-2-ylmethylidene]-1H-pyrazole-5-carbohydrazide
CID 6888582
N'-[(E)-(2-hydroxyphenyl)methylidene]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbohydrazide
CID 135616972
(E)-3-cyclopropyl-N'-(furan-2-ylmethylene)-1H-pyrazole-5-carbohydrazide
CID 6888675
2-[5-(2-Furyl)-1H-pyrazol-3-yl]phenol
CID 614686
5-(1H-pyrazol-5-yl)furan-2-carbaldehyde
CID 17750888
3-(2-furyl)-4H-pyrazol-4-one N-(3-methylphenyl)hydrazone
CID 3301257
N-[(4-chlorobenzylidene)amino]-5-(5-methyl-2-furyl)-1H-pyrazole-3-carboxamide
CID 6862391
N'-{(E)-[5-(3-bromophenyl)furan-2-yl]methylidene}-3-methyl-1H-pyrazole-5-carbohydrazide
CID 6885502

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide (CID 5345696) is N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide is O=C(N/N=C/C(Br)=C/c1ccccc1)c1cc(-c2ccco2)[nH]n1.
What is the InChIKey of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide?
The InChIKey is PCXZMSLUXJTINS-FKDPSPLQSA-N. The full InChI is InChI=1S/C17H13BrN4O2/c18-13(9-12-5-2-1-3-6-12)11-19-22-17(23)15-10-14(20-21-15)16-7-4-8-24-16/h1-11H,(H,20,21)(H,22,23)/b13-9-,19-11+.
What are the key properties of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide?
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide has a molecular weight of 385.22 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 5345696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).