N-[1-[3-(2-methylpropanoylamino)phenyl]ethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

C21H22N6O5 — CID 1012419

IUPACN-[1-[3-(2-methylpropanoylamino)phenyl]ethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCC(=NNC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1cccc(NC(=O)C(C)C)c1
InChIInChI=1S/C21H22N6O5/c1-13(2)20(28)23-16-6-4-5-15(9-16)14(3)24-25-21(29)19-8-7-18(32-19)12-26-11-17(10-22-26)27(30)31/h4-11,13H,12H2,1-3H3,(H,23,28)(H,25,29)
InChIKeyZGJQAFGKRWHFHL-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.18
Rot. Bonds8

About N-[1-[3-(2-methylpropanoylamino)phenyl]ethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

N-[1-[3-(2-methylpropanoylamino)phenyl]ethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 1012419) has the molecular formula C21H22N6O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is N-[1-[3-(2-methylpropanoylamino)phenyl]ethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(2-methylpropanoylamino)phenyl]ethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID1012419
Molecular FormulaC21H22N6O5
Molecular Weight438.44 g/mol
Exact Mass438.17
IUPAC NameN-[1-[3-(2-methylpropanoylamino)phenyl]ethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCC(=NNC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1cccc(NC(=O)C(C)C)c1
InChIInChI=1S/C21H22N6O5/c1-13(2)20(28)23-16-6-4-5-15(9-16)14(3)24-25-21(29)19-8-7-18(32-19)12-26-11-17(10-22-26)27(30)31/h4-11,13H,12H2,1-3H3,(H,23,28)(H,25,29)
InChIKeyZGJQAFGKRWHFHL-UHFFFAOYSA-N
XLogP3.18
TPSA144.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-[1-[4-[(2-methylbenzoyl)amino]phenyl]ethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 1020987
5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]furan-2-carboxamide
CID 5431105
4-(2-methylpropanoylamino)-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 4925093
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 135533634
N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 6341777
N-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459182
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459133
N-(2-benzoylphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 3404959
5-[(4-nitropyrazol-1-yl)methyl]-N-[(E)-pyridin-3-ylmethylideneamino]furan-2-carboxamide
CID 6873652
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459210
N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 124849162
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460913

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-methylpropanoylamino)phenyl]ethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[1-[3-(2-methylpropanoylamino)phenyl]ethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 1012419) is N-[1-[3-(2-methylpropanoylamino)phenyl]ethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[3-(2-methylpropanoylamino)phenyl]ethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[1-[3-(2-methylpropanoylamino)phenyl]ethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is CC(=NNC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1cccc(NC(=O)C(C)C)c1.
What is the InChIKey of N-[1-[3-(2-methylpropanoylamino)phenyl]ethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is ZGJQAFGKRWHFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O5/c1-13(2)20(28)23-16-6-4-5-15(9-16)14(3)24-25-21(29)19-8-7-18(32-19)12-26-11-17(10-22-26)27(30)31/h4-11,13H,12H2,1-3H3,(H,23,28)(H,25,29).
What are the key properties of N-[1-[3-(2-methylpropanoylamino)phenyl]ethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
N-[1-[3-(2-methylpropanoylamino)phenyl]ethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 438.44 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-methylpropanoylamino)phenyl]ethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 1012419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).