N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

C19H17N7O4 — CID 19460858

IUPACN-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCc1ccc(Cn2cnc(NC(=O)c3ccc(Cn4cc([N+](=O)[O-])cn4)o3)n2)cc1
InChIInChI=1S/C19H17N7O4/c1-13-2-4-14(5-3-13)9-25-12-20-19(23-25)22-18(27)17-7-6-16(30-17)11-24-10-15(8-21-24)26(28)29/h2-8,10,12H,9,11H2,1H3,(H,22,23,27)
InChIKeyWNXOHRYPFZDVEK-UHFFFAOYSA-N
MW407.39 g/mol
LogP2.63
Rot. Bonds7

About N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 19460858) has the molecular formula C19H17N7O4 and a molecular weight of 407.39 g/mol. Its IUPAC name is N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID19460858
Molecular FormulaC19H17N7O4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC NameN-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCc1ccc(Cn2cnc(NC(=O)c3ccc(Cn4cc([N+](=O)[O-])cn4)o3)n2)cc1
InChIInChI=1S/C19H17N7O4/c1-13-2-4-14(5-3-13)9-25-12-20-19(23-25)22-18(27)17-7-6-16(30-17)11-24-10-15(8-21-24)26(28)29/h2-8,10,12H,9,11H2,1H3,(H,22,23,27)
InChIKeyWNXOHRYPFZDVEK-UHFFFAOYSA-N
XLogP2.63
TPSA133.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460890
N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 5080991
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19465237
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19465224
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19454876
N-[(4-methylphenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1017880
N-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459182
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19461464
N-[1-(ethoxymethyl)pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460961
N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460970
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459210
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459133

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 19460858) is N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is Cc1ccc(Cn2cnc(NC(=O)c3ccc(Cn4cc([N+](=O)[O-])cn4)o3)n2)cc1.
What is the InChIKey of N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is WNXOHRYPFZDVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O4/c1-13-2-4-14(5-3-13)9-25-12-20-19(23-25)22-18(27)17-7-6-16(30-17)11-24-10-15(8-21-24)26(28)29/h2-8,10,12H,9,11H2,1H3,(H,22,23,27).
What are the key properties of N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 407.39 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 19460858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).