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

C18H18Cl2N6O3 — CID 19522101

IUPACN-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18Cl2N6O3/c1-10-16(26(28)29)8-24(22-10)9-17(27)21-18-11(2)23-25(12(18)3)7-13-4-5-14(19)6-15(13)20/h4-6,8H,7,9H2,1-3H3,(H,21,27)
InChIKeyBNMCZKFFAYBZHA-UHFFFAOYSA-N
MW437.29 g/mol
LogP3.91
Rot. Bonds6

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

N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 19522101) has the molecular formula C18H18Cl2N6O3 and a molecular weight of 437.29 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
PubChem CID19522101
Molecular FormulaC18H18Cl2N6O3
Molecular Weight437.29 g/mol
Exact Mass436.08
IUPAC NameN-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18Cl2N6O3/c1-10-16(26(28)29)8-24(22-10)9-17(27)21-18-11(2)23-25(12(18)3)7-13-4-5-14(19)6-15(13)20/h4-6,8H,7,9H2,1-3H3,(H,21,27)
InChIKeyBNMCZKFFAYBZHA-UHFFFAOYSA-N
XLogP3.91
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 53.91
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-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-methylpyrazol-1-yl)acetamide
CID 19526401
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516484
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19335519
N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522139
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19404257
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480627
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528143
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519070
N-(2-chloro-5-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522188
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539879
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530017
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 994069

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide (CID 19522101) is N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is BNMCZKFFAYBZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N6O3/c1-10-16(26(28)29)8-24(22-10)9-17(27)21-18-11(2)23-25(12(18)3)7-13-4-5-14(19)6-15(13)20/h4-6,8H,7,9H2,1-3H3,(H,21,27).
What are the key properties of N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide?
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 437.29 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19522101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).