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

C16H15ClFN7O3 — CID 19533212

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(C(C)C(=O)Nc2ncn(Cc3c(F)cccc3Cl)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClFN7O3/c1-9-14(25(27)28)7-24(21-9)10(2)15(26)20-16-19-8-23(22-16)6-11-12(17)4-3-5-13(11)18/h3-5,7-8,10H,6H2,1-2H3,(H,20,22,26)
InChIKeyYAJKHUKQSGFEJW-UHFFFAOYSA-N
MW407.79 g/mol
LogP2.73
Rot. Bonds6

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

N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19533212) has the molecular formula C16H15ClFN7O3 and a molecular weight of 407.79 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19533212
Molecular FormulaC16H15ClFN7O3
Molecular Weight407.79 g/mol
Exact Mass407.09
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(C(C)C(=O)Nc2ncn(Cc3c(F)cccc3Cl)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClFN7O3/c1-9-14(25(27)28)7-24(21-9)10(2)15(26)20-16-19-8-23(22-16)6-11-12(17)4-3-5-13(11)18/h3-5,7-8,10H,6H2,1-2H3,(H,20,22,26)
InChIKeyYAJKHUKQSGFEJW-UHFFFAOYSA-N
XLogP2.73
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.79
LogP ≤ 52.73
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-(4-nitropyrazol-1-yl)propanamide
CID 19534215
2-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19533190
N-(2,6-dichlorophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533024
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266587
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]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521681
4-bromo-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 19262870
2-(3-methyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 19533117
1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19536375
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 19472204
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 19262606
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19335833

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide (CID 19533212) is N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide is Cc1nn(C(C)C(=O)Nc2ncn(Cc3c(F)cccc3Cl)n2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is YAJKHUKQSGFEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN7O3/c1-9-14(25(27)28)7-24(21-9)10(2)15(26)20-16-19-8-23(22-16)6-11-12(17)4-3-5-13(11)18/h3-5,7-8,10H,6H2,1-2H3,(H,20,22,26).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 407.79 g/mol, XLogP of 2.73, 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-methyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19533212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).