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

C22H17ClN4O5 — CID 19400656

IUPACN-(1-benzyl-4-chloropyrazol-3-yl)-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2)cc1Cl)c1ccc(COc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C22H17ClN4O5/c23-17-13-26(12-15-6-2-1-3-7-15)25-21(17)24-22(28)20-11-10-16(32-20)14-31-19-9-5-4-8-18(19)27(29)30/h1-11,13H,12,14H2,(H,24,25,28)
InChIKeyQYZYHIJUAWSPPA-UHFFFAOYSA-N
MW452.85 g/mol
LogP4.92
Rot. Bonds8

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

N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19400656) 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-[(2-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-4-chloropyrazol-3-yl)-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
PubChem CID19400656
Molecular FormulaC22H17ClN4O5
Molecular Weight452.85 g/mol
Exact Mass452.09
IUPAC NameN-(1-benzyl-4-chloropyrazol-3-yl)-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2)cc1Cl)c1ccc(COc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C22H17ClN4O5/c23-17-13-26(12-15-6-2-1-3-7-15)25-21(17)24-22(28)20-11-10-16(32-20)14-31-19-9-5-4-8-18(19)27(29)30/h1-11,13H,12,14H2,(H,24,25,28)
InChIKeyQYZYHIJUAWSPPA-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-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19405211
N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19400683
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide
CID 19459583
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19446417
N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274093
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-chloro-6-methylphenoxy)methyl]furan-2-carboxamide
CID 19400734
N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19400673
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19285025
N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19400631
N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19450922
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide
CID 19396570

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide (CID 19400656) is N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide is O=C(Nc1nn(Cc2ccccc2)cc1Cl)c1ccc(COc2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The InChIKey is QYZYHIJUAWSPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O5/c23-17-13-26(12-15-6-2-1-3-7-15)25-21(17)24-22(28)20-11-10-16(32-20)14-31-19-9-5-4-8-18(19)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-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(2-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-[(2-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19400656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).