N-[(4-methoxyphenyl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

C17H16N4O5 — CID 4147108

IUPACN-[(4-methoxyphenyl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1
InChIInChI=1S/C17H16N4O5/c1-25-14-4-2-12(3-5-14)8-18-17(22)16-7-6-15(26-16)11-20-10-13(9-19-20)21(23)24/h2-7,9-10H,8,11H2,1H3,(H,18,22)
InChIKeyZHYBTUCMAPKJHV-UHFFFAOYSA-N
MW356.34 g/mol
LogP2.37
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

N-[(4-methoxyphenyl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 4147108) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID4147108
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC NameN-[(4-methoxyphenyl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1
InChIInChI=1S/C17H16N4O5/c1-25-14-4-2-12(3-5-14)8-18-17(22)16-7-6-15(26-16)11-20-10-13(9-19-20)21(23)24/h2-7,9-10H,8,11H2,1H3,(H,18,22)
InChIKeyZHYBTUCMAPKJHV-UHFFFAOYSA-N
XLogP2.37
TPSA112.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 4147108) is N-[(4-methoxyphenyl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is COc1ccc(CNC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is ZHYBTUCMAPKJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5/c1-25-14-4-2-12(3-5-14)8-18-17(22)16-7-6-15(26-16)11-20-10-13(9-19-20)21(23)24/h2-7,9-10H,8,11H2,1H3,(H,18,22).
What are the key properties of N-[(4-methoxyphenyl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
N-[(4-methoxyphenyl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 356.34 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 4147108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).