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

C17H14Cl2F2N6O3 — CID 19529260

IUPACN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C17H14Cl2F2N6O3/c1-9-16(27(29)30)15(17(20)21)24-26(9)8-14(28)23-11-5-22-25(7-11)6-10-2-3-12(18)13(19)4-10/h2-5,7,17H,6,8H2,1H3,(H,23,28)
InChIKeyYYKQDSLIDLYECS-UHFFFAOYSA-N
MW459.24 g/mol
LogP4.23
Rot. Bonds7

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

N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide (PubChem CID 19529260) has the molecular formula C17H14Cl2F2N6O3 and a molecular weight of 459.24 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
PubChem CID19529260
Molecular FormulaC17H14Cl2F2N6O3
Molecular Weight459.24 g/mol
Exact Mass458.05
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C17H14Cl2F2N6O3/c1-9-16(27(29)30)15(17(20)21)24-26(9)8-14(28)23-11-5-22-25(7-11)6-10-2-3-12(18)13(19)4-10/h2-5,7,17H,6,8H2,1H3,(H,23,28)
InChIKeyYYKQDSLIDLYECS-UHFFFAOYSA-N
XLogP4.23
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.24
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19519622
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522682
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19519338
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19525394
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19529246
N-(4-acetamidophenyl)-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19528981
N-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19395788
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19530415
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19529423
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide
CID 19529152
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524372
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19410356

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide (CID 19529260) is N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide is Cc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide?
The InChIKey is YYKQDSLIDLYECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F2N6O3/c1-9-16(27(29)30)15(17(20)21)24-26(9)8-14(28)23-11-5-22-25(7-11)6-10-2-3-12(18)13(19)4-10/h2-5,7,17H,6,8H2,1H3,(H,23,28).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide?
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide has a molecular weight of 459.24 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide is sourced from PubChem (CID 19529260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).