N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide

C14H11ClFN7O3 — CID 19521681

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)Nc1ncn(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C14H11ClFN7O3/c15-10-2-1-3-11(16)9(10)6-22-8-17-14(20-22)18-13(24)7-21-5-4-12(19-21)23(25)26/h1-5,8H,6-7H2,(H,18,20,24)
InChIKeySFMYJGYTTOQWNO-UHFFFAOYSA-N
MW379.74 g/mol
LogP1.86
Rot. Bonds6

About N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 19521681) has the molecular formula C14H11ClFN7O3 and a molecular weight of 379.74 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID19521681
Molecular FormulaC14H11ClFN7O3
Molecular Weight379.74 g/mol
Exact Mass379.06
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)Nc1ncn(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C14H11ClFN7O3/c15-10-2-1-3-11(16)9(10)6-22-8-17-14(20-22)18-13(24)7-21-5-4-12(19-21)23(25)26/h1-5,8H,6-7H2,(H,18,20,24)
InChIKeySFMYJGYTTOQWNO-UHFFFAOYSA-N
XLogP1.86
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.74
LogP ≤ 51.86
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-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521672
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530040
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266587
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19526223
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521270
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 19262606
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533212
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19534215
N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521512
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442760
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19554279
N-(2,6-dichlorophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565820

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide (CID 19521681) is N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide is O=C(Cn1ccc([N+](=O)[O-])n1)Nc1ncn(Cc2c(F)cccc2Cl)n1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is SFMYJGYTTOQWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN7O3/c15-10-2-1-3-11(16)9(10)6-22-8-17-14(20-22)18-13(24)7-21-5-4-12(19-21)23(25)26/h1-5,8H,6-7H2,(H,18,20,24).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 379.74 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19521681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).