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

C18H17ClFN7O5 — CID 19530017

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
SMILESCc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C
InChIInChI=1S/C18H17ClFN7O5/c1-9-16(10(2)24(22-9)7-12-4-5-13(20)6-14(12)19)21-15(28)8-25-11(3)17(26(29)30)18(23-25)27(31)32/h4-6H,7-8H2,1-3H3,(H,21,28)
InChIKeyFLMCAOYKHGLQEF-UHFFFAOYSA-N
MW465.83 g/mol
LogP3.30
Rot. Bonds7

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide (PubChem CID 19530017) has the molecular formula C18H17ClFN7O5 and a molecular weight of 465.83 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
PubChem CID19530017
Molecular FormulaC18H17ClFN7O5
Molecular Weight465.83 g/mol
Exact Mass465.10
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
SMILESCc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C
InChIInChI=1S/C18H17ClFN7O5/c1-9-16(10(2)24(22-9)7-12-4-5-13(20)6-14(12)19)21-15(28)8-25-11(3)17(26(29)30)18(23-25)27(31)32/h4-6H,7-8H2,1-3H3,(H,21,28)
InChIKeyFLMCAOYKHGLQEF-UHFFFAOYSA-N
XLogP3.30
TPSA151.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.83
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19393941
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 994069
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541874
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478466
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 17183630
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19543812
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516484
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19529690
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522101
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568346
3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19565703
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530011

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide (CID 19530017) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide is Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The InChIKey is FLMCAOYKHGLQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN7O5/c1-9-16(10(2)24(22-9)7-12-4-5-13(20)6-14(12)19)21-15(28)8-25-11(3)17(26(29)30)18(23-25)27(31)32/h4-6H,7-8H2,1-3H3,(H,21,28).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide has a molecular weight of 465.83 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19530017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).