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

C22H17ClN4O6 — CID 19408530

IUPACN-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
SMILESO=C(Nc1cnn(COc2cccc(Cl)c2)c1)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C22H17ClN4O6/c23-15-2-1-3-19(10-15)32-14-26-12-16(11-24-26)25-22(28)21-9-8-20(33-21)13-31-18-6-4-17(5-7-18)27(29)30/h1-12H,13-14H2,(H,25,28)
InChIKeyJHJYXRHFCXHDJS-UHFFFAOYSA-N
MW468.85 g/mol
LogP4.91
Rot. Bonds9

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

N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19408530) has the molecular formula C22H17ClN4O6 and a molecular weight of 468.85 g/mol. Its IUPAC name is N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
PubChem CID19408530
Molecular FormulaC22H17ClN4O6
Molecular Weight468.85 g/mol
Exact Mass468.08
IUPAC NameN-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
SMILESO=C(Nc1cnn(COc2cccc(Cl)c2)c1)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C22H17ClN4O6/c23-15-2-1-3-19(10-15)32-14-26-12-16(11-24-26)25-22(28)21-9-8-20(33-21)13-31-18-6-4-17(5-7-18)27(29)30/h1-12H,13-14H2,(H,25,28)
InChIKeyJHJYXRHFCXHDJS-UHFFFAOYSA-N
XLogP4.91
TPSA121.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.85
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448267
5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19452565
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide
CID 19408578
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19412706
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19408810
4-[(4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide
CID 19408613
5-[(3-chlorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19336414
N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19340087
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19465497
5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19408811
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461723
N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide
CID 996913

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide (CID 19408530) is N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide is O=C(Nc1cnn(COc2cccc(Cl)c2)c1)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide?
The InChIKey is JHJYXRHFCXHDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O6/c23-15-2-1-3-19(10-15)32-14-26-12-16(11-24-26)25-22(28)21-9-8-20(33-21)13-31-18-6-4-17(5-7-18)27(29)30/h1-12H,13-14H2,(H,25,28).
What are the key properties of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide?
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 468.85 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19408530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).