N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide

C22H17ClN4O5 — CID 19400683

IUPACN-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2)cc1Cl)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C22H17ClN4O5/c23-19-13-26(12-15-4-2-1-3-5-15)25-21(19)24-22(28)20-11-10-18(32-20)14-31-17-8-6-16(7-9-17)27(29)30/h1-11,13H,12,14H2,(H,24,25,28)
InChIKeyXUNKCGUDMIPJNT-UHFFFAOYSA-N
MW452.85 g/mol
LogP4.92
Rot. Bonds8

About N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide

N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19400683) has the molecular formula C22H17ClN4O5 and a molecular weight of 452.85 g/mol. Its IUPAC name is N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
PubChem CID19400683
Molecular FormulaC22H17ClN4O5
Molecular Weight452.85 g/mol
Exact Mass452.09
IUPAC NameN-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2)cc1Cl)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C22H17ClN4O5/c23-19-13-26(12-15-4-2-1-3-5-15)25-21(19)24-22(28)20-11-10-18(32-20)14-31-17-8-6-16(7-9-17)27(29)30/h1-11,13H,12,14H2,(H,24,25,28)
InChIKeyXUNKCGUDMIPJNT-UHFFFAOYSA-N
XLogP4.92
TPSA112.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 54.92
H-Bond Donors ≤ 51
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

N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19400726
N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19400656
N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19450922
N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19400673
N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19400631
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide
CID 19459583
N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carboxamide
CID 19400734
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19405211
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19405248
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19405260
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19465497
methyl 4-[[5-[[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19287852

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide (CID 19400683) is N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide is O=C(Nc1nn(Cc2ccccc2)cc1Cl)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide?
The InChIKey is XUNKCGUDMIPJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O5/c23-19-13-26(12-15-4-2-1-3-5-15)25-21(19)24-22(28)20-11-10-18(32-20)14-31-17-8-6-16(7-9-17)27(29)30/h1-11,13H,12,14H2,(H,24,25,28).
What are the key properties of N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide?
N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 452.85 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19400683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).