N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

C22H17N5O5 — CID 55758919

IUPACN-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(NC(=O)c2ccco2)cc1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H17N5O5/c28-21(16-13-24-26(14-16)18-7-9-19(10-8-18)27(30)31)23-12-15-3-5-17(6-4-15)25-22(29)20-2-1-11-32-20/h1-11,13-14H,12H2,(H,23,28)(H,25,29)
InChIKeyWHSZRQLULUEPEU-UHFFFAOYSA-N
MW431.41 g/mol
LogP3.56
Rot. Bonds7

About N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 55758919) has the molecular formula C22H17N5O5 and a molecular weight of 431.41 g/mol. Its IUPAC name is N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID55758919
Molecular FormulaC22H17N5O5
Molecular Weight431.41 g/mol
Exact Mass431.12
IUPAC NameN-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(NC(=O)c2ccco2)cc1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H17N5O5/c28-21(16-13-24-26(14-16)18-7-9-19(10-8-18)27(30)31)23-12-15-3-5-17(6-4-15)25-22(29)20-2-1-11-32-20/h1-11,13-14H,12H2,(H,23,28)(H,25,29)
InChIKeyWHSZRQLULUEPEU-UHFFFAOYSA-N
XLogP3.56
TPSA132.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-N-[[4-(furan-2-carbonylamino)phenyl]methyl]pyrazole-4-carboxamide
CID 55871353
N-[4-[[[4-(4-bromopyrazol-1-yl)benzoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 55602278
N-[4-[[(3,5-dinitrobenzoyl)amino]methyl]phenyl]furan-2-carboxamide
CID 42017854
1-(4-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 78884283
N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 47057548
N-[4-(4-bromopyrazol-1-yl)phenyl]furan-2-carboxamide
CID 5306879
N-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 51117901
N-[4-(4-nitrophenyl)sulfonylphenyl]furan-2-carboxamide
CID 26199992
N-[4-[(4-acetamidophenyl)methylcarbamoyl]phenyl]furan-2-carboxamide
CID 24628897
N-[4-[[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 42018140
N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 42018045
N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119432211

Frequently Asked Questions

What is the IUPAC name of N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (CID 55758919) is N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is O=C(NCc1ccc(NC(=O)c2ccco2)cc1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is WHSZRQLULUEPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O5/c28-21(16-13-24-26(14-16)18-7-9-19(10-8-18)27(30)31)23-12-15-3-5-17(6-4-15)25-22(29)20-2-1-11-32-20/h1-11,13-14H,12H2,(H,23,28)(H,25,29).
What are the key properties of N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 431.41 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55758919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).