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

C18H17Cl3N6O3 — CID 5195616

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C18H17Cl3N6O3/c1-9-17(11(3)25(23-9)7-12-4-5-13(19)6-14(12)20)22-15(28)8-26-10(2)16(21)18(24-26)27(29)30/h4-6H,7-8H2,1-3H3,(H,22,28)
InChIKeyRYOSPXVQPHMSSG-UHFFFAOYSA-N
MW471.73 g/mol
LogP4.56
Rot. Bonds6

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

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide (PubChem CID 5195616) has the molecular formula C18H17Cl3N6O3 and a molecular weight of 471.73 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
PubChem CID5195616
Molecular FormulaC18H17Cl3N6O3
Molecular Weight471.73 g/mol
Exact Mass470.04
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C18H17Cl3N6O3/c1-9-17(11(3)25(23-9)7-12-4-5-13(19)6-14(12)20)22-15(28)8-26-10(2)16(21)18(24-26)27(29)30/h4-6H,7-8H2,1-3H3,(H,22,28)
InChIKeyRYOSPXVQPHMSSG-UHFFFAOYSA-N
XLogP4.56
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.73
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide (CID 5195616) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide is Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide?
The InChIKey is RYOSPXVQPHMSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3N6O3/c1-9-17(11(3)25(23-9)7-12-4-5-13(19)6-14(12)20)22-15(28)8-26-10(2)16(21)18(24-26)27(29)30/h4-6H,7-8H2,1-3H3,(H,22,28).
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide has a molecular weight of 471.73 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide is sourced from PubChem (CID 5195616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).