5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide

C17H12ClN5O5 — CID 19463617

IUPAC5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide
SMILESCn1ncc(C#N)c1NC(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C17H12ClN5O5/c1-22-16(10(7-19)8-20-22)21-17(24)15-5-3-12(28-15)9-27-14-4-2-11(23(25)26)6-13(14)18/h2-6,8H,9H2,1H3,(H,21,24)
InChIKeyPKPGGTGJRKZOCC-UHFFFAOYSA-N
MW401.77 g/mol
LogP3.28
Rot. Bonds6

About 5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide

5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide (PubChem CID 19463617) has the molecular formula C17H12ClN5O5 and a molecular weight of 401.77 g/mol. Its IUPAC name is 5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide
PubChem CID19463617
Molecular FormulaC17H12ClN5O5
Molecular Weight401.77 g/mol
Exact Mass401.05
IUPAC Name5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide
SMILESCn1ncc(C#N)c1NC(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C17H12ClN5O5/c1-22-16(10(7-19)8-20-22)21-17(24)15-5-3-12(28-15)9-27-14-4-2-11(23(25)26)6-13(14)18/h2-6,8H,9H2,1H3,(H,21,24)
InChIKeyPKPGGTGJRKZOCC-UHFFFAOYSA-N
XLogP3.28
TPSA136.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 53.28
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

5-[(2-chloro-4-fluorophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide
CID 19453047
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(1,5-dimethylpyrazol-4-yl)furan-2-carboxamide
CID 19461860
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide
CID 19448690
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide
CID 19272687
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-nitrophenyl)furan-2-carboxamide
CID 19461760
4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19463637
5-[(2-chloro-4-nitrophenoxy)methyl]-N-propan-2-ylfuran-2-carboxamide
CID 19461875
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(5-methylpyrazol-1-yl)propyl]furan-2-carboxamide
CID 19463558
5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide
CID 19465733
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19463560
4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
CID 19463521
4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19463615

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide?
The IUPAC name of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide (CID 19463617) is 5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide is Cn1ncc(C#N)c1NC(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)o1.
What is the InChIKey of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide?
The InChIKey is PKPGGTGJRKZOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O5/c1-22-16(10(7-19)8-20-22)21-17(24)15-5-3-12(28-15)9-27-14-4-2-11(23(25)26)6-13(14)18/h2-6,8H,9H2,1H3,(H,21,24).
What are the key properties of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide?
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide has a molecular weight of 401.77 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide is sourced from PubChem (CID 19463617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).