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

C15H13ClFN7O3 — CID 19534215

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)propanamide
SMILESCC(C(=O)Nc1ncn(Cc2c(F)cccc2Cl)n1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H13ClFN7O3/c1-9(23-6-10(5-19-23)24(26)27)14(25)20-15-18-8-22(21-15)7-11-12(16)3-2-4-13(11)17/h2-6,8-9H,7H2,1H3,(H,20,21,25)
InChIKeyUUBGXCXDEPYLDZ-UHFFFAOYSA-N
MW393.77 g/mol
LogP2.42
Rot. Bonds6

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

N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)propanamide (PubChem CID 19534215) has the molecular formula C15H13ClFN7O3 and a molecular weight of 393.77 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)propanamide
PubChem CID19534215
Molecular FormulaC15H13ClFN7O3
Molecular Weight393.77 g/mol
Exact Mass393.08
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)propanamide
SMILESCC(C(=O)Nc1ncn(Cc2c(F)cccc2Cl)n1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H13ClFN7O3/c1-9(23-6-10(5-19-23)24(26)27)14(25)20-15-18-8-22(21-15)7-11-12(16)3-2-4-13(11)17/h2-6,8-9H,7H2,1H3,(H,20,21,25)
InChIKeyUUBGXCXDEPYLDZ-UHFFFAOYSA-N
XLogP2.42
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.77
LogP ≤ 52.42
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-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533212
(2R)-N-(2,3-dichlorophenyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 7366681
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515995
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-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516055
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
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-chloropyrazol-1-yl)propanamide
CID 19538593
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 19262606
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethylpyrazole-5-carboxamide
CID 19477357
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19534492
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19393738

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)propanamide (CID 19534215) is N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(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-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)propanamide is CC(C(=O)Nc1ncn(Cc2c(F)cccc2Cl)n1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is UUBGXCXDEPYLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN7O3/c1-9(23-6-10(5-19-23)24(26)27)14(25)20-15-18-8-22(21-15)7-11-12(16)3-2-4-13(11)17/h2-6,8-9H,7H2,1H3,(H,20,21,25).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)propanamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 393.77 g/mol, XLogP of 2.42, 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-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19534215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).