N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide

C14H12FN7O3 — CID 19521672

IUPACN-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)Nc1ncn(Cc2cccc(F)c2)n1
InChIInChI=1S/C14H12FN7O3/c15-11-3-1-2-10(6-11)7-21-9-16-14(19-21)17-13(23)8-20-5-4-12(18-20)22(24)25/h1-6,9H,7-8H2,(H,17,19,23)
InChIKeyMAUHZGWQHVPVLZ-UHFFFAOYSA-N
MW345.29 g/mol
LogP1.21
Rot. Bonds6

About N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide

N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 19521672) has the molecular formula C14H12FN7O3 and a molecular weight of 345.29 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID19521672
Molecular FormulaC14H12FN7O3
Molecular Weight345.29 g/mol
Exact Mass345.10
IUPAC NameN-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)Nc1ncn(Cc2cccc(F)c2)n1
InChIInChI=1S/C14H12FN7O3/c15-11-3-1-2-10(6-11)7-21-9-16-14(19-21)17-13(23)8-20-5-4-12(18-20)22(24)25/h1-6,9H,7-8H2,(H,17,19,23)
InChIKeyMAUHZGWQHVPVLZ-UHFFFAOYSA-N
XLogP1.21
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 51.21
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-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521681
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19404246
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516060
N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521512
1-ethyl-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
CID 17282112
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19347257
N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(methoxymethyl)pyrazole-3-carboxamide
CID 19270928
3-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819609
N-benzyl-2-(3-nitropyrazol-1-yl)acetamide
CID 841686
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19524087
6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pyridine-2-carboxylic acid
CID 63643071
2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19521100

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide (CID 19521672) is N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide is O=C(Cn1ccc([N+](=O)[O-])n1)Nc1ncn(Cc2cccc(F)c2)n1.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is MAUHZGWQHVPVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN7O3/c15-11-3-1-2-10(6-11)7-21-9-16-14(19-21)17-13(23)8-20-5-4-12(18-20)22(24)25/h1-6,9H,7-8H2,(H,17,19,23).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide?
N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 345.29 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19521672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).