N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide

C15H13Cl2N7O3 — CID 19522588

IUPACN-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1c([N+](=O)[O-])cnn1CC(=O)Nc1ncn(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C15H13Cl2N7O3/c1-9-13(24(26)27)5-19-23(9)7-14(25)20-15-18-8-22(21-15)6-10-2-3-11(16)4-12(10)17/h2-5,8H,6-7H2,1H3,(H,20,21,25)
InChIKeyPSPFXAYHYPETCJ-UHFFFAOYSA-N
MW410.22 g/mol
LogP2.69
Rot. Bonds6

About N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide

N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 19522588) has the molecular formula C15H13Cl2N7O3 and a molecular weight of 410.22 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
PubChem CID19522588
Molecular FormulaC15H13Cl2N7O3
Molecular Weight410.22 g/mol
Exact Mass409.05
IUPAC NameN-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1c([N+](=O)[O-])cnn1CC(=O)Nc1ncn(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C15H13Cl2N7O3/c1-9-13(24(26)27)5-19-23(9)7-14(25)20-15-18-8-22(21-15)6-10-2-3-11(16)4-12(10)17/h2-5,8H,6-7H2,1H3,(H,20,21,25)
InChIKeyPSPFXAYHYPETCJ-UHFFFAOYSA-N
XLogP2.69
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 52.69
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

2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19517882
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521381
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516665
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19520123
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539194
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19520726
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522101
1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502265
N-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522574
4-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475940
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522682
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19526888

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide (CID 19522588) is N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide is Cc1c([N+](=O)[O-])cnn1CC(=O)Nc1ncn(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is PSPFXAYHYPETCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N7O3/c1-9-13(24(26)27)5-19-23(9)7-14(25)20-15-18-8-22(21-15)6-10-2-3-11(16)4-12(10)17/h2-5,8H,6-7H2,1H3,(H,20,21,25).
What are the key properties of N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide?
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 410.22 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19522588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).