N-[3-[(E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enoyl]phenyl]furan-2-carboxamide

C23H16N4O5 — CID 18830583

IUPACN-[3-[(E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enoyl]phenyl]furan-2-carboxamide
SMILESO=C(/C=C/c1cn[nH]c1-c1cccc([N+](=O)[O-])c1)c1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C23H16N4O5/c28-20(15-4-1-6-18(12-15)25-23(29)21-8-3-11-32-21)10-9-17-14-24-26-22(17)16-5-2-7-19(13-16)27(30)31/h1-14H,(H,24,26)(H,25,29)/b10-9+
InChIKeyXVLCBNKWYBRBLR-MDZDMXLPSA-N
MW428.40 g/mol
LogP4.73
Rot. Bonds7

About N-[3-[(E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enoyl]phenyl]furan-2-carboxamide

N-[3-[(E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enoyl]phenyl]furan-2-carboxamide (PubChem CID 18830583) has the molecular formula C23H16N4O5 and a molecular weight of 428.40 g/mol. Its IUPAC name is N-[3-[(E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enoyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enoyl]phenyl]furan-2-carboxamide
PubChem CID18830583
Molecular FormulaC23H16N4O5
Molecular Weight428.40 g/mol
Exact Mass428.11
IUPAC NameN-[3-[(E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enoyl]phenyl]furan-2-carboxamide
SMILESO=C(/C=C/c1cn[nH]c1-c1cccc([N+](=O)[O-])c1)c1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C23H16N4O5/c28-20(15-4-1-6-18(12-15)25-23(29)21-8-3-11-32-21)10-9-17-14-24-26-22(17)16-5-2-7-19(13-16)27(30)31/h1-14H,(H,24,26)(H,25,29)/b10-9+
InChIKeyXVLCBNKWYBRBLR-MDZDMXLPSA-N
XLogP4.73
TPSA131.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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-[3-[3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]furan-2-carboxamide
CID 4736046
1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-en-1-one
CID 4709796
N-[3-[(4-nitrobenzoyl)amino]phenyl]furan-2-carboxamide
CID 1333464
N-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 4042858
(E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
CID 6196335
N-[3-[3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]furan-2-carboxamide
CID 4736077
1-[5-(2,3-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-en-1-one
CID 4709798
N-[4-methyl-3-[(3-nitrobenzoyl)amino]phenyl]furan-2-carboxamide
CID 17313945
1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-en-1-one
CID 4709797
2-[[3-(furan-2-carbonylamino)phenyl]iminomethyl]-4-nitrophenolate
CID 6964779
N-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]furan-2-carboxamide
CID 40510567
N'-(3-nitrobenzoyl)furan-2-carbohydrazide
CID 3127339

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enoyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[(E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enoyl]phenyl]furan-2-carboxamide (CID 18830583) is N-[3-[(E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enoyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[(E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enoyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[(E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enoyl]phenyl]furan-2-carboxamide is O=C(/C=C/c1cn[nH]c1-c1cccc([N+](=O)[O-])c1)c1cccc(NC(=O)c2ccco2)c1.
What is the InChIKey of N-[3-[(E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enoyl]phenyl]furan-2-carboxamide?
The InChIKey is XVLCBNKWYBRBLR-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H16N4O5/c28-20(15-4-1-6-18(12-15)25-23(29)21-8-3-11-32-21)10-9-17-14-24-26-22(17)16-5-2-7-19(13-16)27(30)31/h1-14H,(H,24,26)(H,25,29)/b10-9+.
What are the key properties of N-[3-[(E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enoyl]phenyl]furan-2-carboxamide?
N-[3-[(E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enoyl]phenyl]furan-2-carboxamide has a molecular weight of 428.40 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 18830583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).