N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide

C22H17ClN4O5 — CID 19463115

IUPACN-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
SMILESCc1cc(Oc2cc(NC(=O)c3ccc(Cn4cccn4)o3)cc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C22H17ClN4O5/c1-14-9-17(3-5-20(14)23)31-19-11-15(10-16(12-19)27(29)30)25-22(28)21-6-4-18(32-21)13-26-8-2-7-24-26/h2-12H,13H2,1H3,(H,25,28)
InChIKeyFNJOSZXKAUMALW-UHFFFAOYSA-N
MW452.85 g/mol
LogP5.44
Rot. Bonds7

About N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide (PubChem CID 19463115) has the molecular formula C22H17ClN4O5 and a molecular weight of 452.85 g/mol. Its IUPAC name is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
PubChem CID19463115
Molecular FormulaC22H17ClN4O5
Molecular Weight452.85 g/mol
Exact Mass452.09
IUPAC NameN-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
SMILESCc1cc(Oc2cc(NC(=O)c3ccc(Cn4cccn4)o3)cc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C22H17ClN4O5/c1-14-9-17(3-5-20(14)23)31-19-11-15(10-16(12-19)27(29)30)25-22(28)21-6-4-18(32-21)13-26-8-2-7-24-26/h2-12H,13H2,1H3,(H,25,28)
InChIKeyFNJOSZXKAUMALW-UHFFFAOYSA-N
XLogP5.44
TPSA112.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.85
LogP ≤ 55.44
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-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 19463175
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-[(4-iodophenoxy)methyl]furan-2-carboxamide
CID 19440040
5-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19417043
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carboxamide
CID 19458932
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460915
N-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459182
5-[(4-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
CID 19460940
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19448450
N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 19416008
5-[(2-chloro-6-methylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19459315
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273457
5-[(2-chlorophenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19458705

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide?
The IUPAC name of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide (CID 19463115) is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide is Cc1cc(Oc2cc(NC(=O)c3ccc(Cn4cccn4)o3)cc([N+](=O)[O-])c2)ccc1Cl.
What is the InChIKey of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide?
The InChIKey is FNJOSZXKAUMALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O5/c1-14-9-17(3-5-20(14)23)31-19-11-15(10-16(12-19)27(29)30)25-22(28)21-6-4-18(32-21)13-26-8-2-7-24-26/h2-12H,13H2,1H3,(H,25,28).
What are the key properties of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide?
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide has a molecular weight of 452.85 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 19463115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).