N-[1-(2,4-dichloro-3,5,6-trifluorophenyl)-4-nitropyrazol-5-yl]acetamide

C11H5Cl2F3N4O3 — CID 14517408

IUPACN-[1-(2,4-dichloro-3,5,6-trifluorophenyl)-4-nitropyrazol-5-yl]acetamide
SMILESCC(=O)Nc1c([N+](=O)[O-])cnn1-c1c(F)c(F)c(Cl)c(F)c1Cl
InChIInChI=1S/C11H5Cl2F3N4O3/c1-3(21)18-11-4(20(22)23)2-17-19(11)10-6(13)7(14)5(12)8(15)9(10)16/h2H,1H3,(H,18,21)
InChIKeyZSLNXGBVQIGHPQ-UHFFFAOYSA-N
MW369.09 g/mol
LogP3.46
Rot. Bonds3

About N-[1-(2,4-dichloro-3,5,6-trifluorophenyl)-4-nitropyrazol-5-yl]acetamide

N-[1-(2,4-dichloro-3,5,6-trifluorophenyl)-4-nitropyrazol-5-yl]acetamide (PubChem CID 14517408) has the molecular formula C11H5Cl2F3N4O3 and a molecular weight of 369.09 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-3,5,6-trifluorophenyl)-4-nitropyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-3,5,6-trifluorophenyl)-4-nitropyrazol-5-yl]acetamide
PubChem CID14517408
Molecular FormulaC11H5Cl2F3N4O3
Molecular Weight369.09 g/mol
Exact Mass367.97
IUPAC NameN-[1-(2,4-dichloro-3,5,6-trifluorophenyl)-4-nitropyrazol-5-yl]acetamide
SMILESCC(=O)Nc1c([N+](=O)[O-])cnn1-c1c(F)c(F)c(Cl)c(F)c1Cl
InChIInChI=1S/C11H5Cl2F3N4O3/c1-3(21)18-11-4(20(22)23)2-17-19(11)10-6(13)7(14)5(12)8(15)9(10)16/h2H,1H3,(H,18,21)
InChIKeyZSLNXGBVQIGHPQ-UHFFFAOYSA-N
XLogP3.46
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.09
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichlorophenyl)-N-methyl-4-nitro-1H-pyrazol-5-amine
CID 3450715
N-[2-[3,6-dichloro-5-(trifluoromethyl)pyridin-2-yl]-4-nitropyrazol-3-yl]propanamide
CID 10883837
N-[4-cyano-1-(2,4,6-trichloro-3,5-difluorophenyl)pyrazol-5-yl]acetamide
CID 13127681
N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-3-yl]propanamide
CID 13557116
N-[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-3-yl]propanamide
CID 13557117
5-Chloroacetamido-4-nitro-1-(2,6-dichloro-4-trifluoromethylphenyl)-pyrazole
CID 13557126
2,2-dichloro-N-[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-3-yl]acetamide
CID 13913456
2,2-dichloro-N-[2-[2-chloro-3-fluoro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-3-yl]acetamide
CID 13913460
2-chloro-N-[4-nitro-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanamide
CID 13933730
5-Cyanoacetylamino-1-(2,6-dichloro-4-trifluoromethyl-phenyl)-4-nitro-pyrazole
CID 13985068
(2E)-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]-2-methoxyiminoacetamide
CID 14127803
5-Acetamido-4-nitro-1-(2-chloro-6-fluoro-4-trifluoromethylphenyl)-pyrazole
CID 14421353

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-3,5,6-trifluorophenyl)-4-nitropyrazol-5-yl]acetamide?
The IUPAC name of N-[1-(2,4-dichloro-3,5,6-trifluorophenyl)-4-nitropyrazol-5-yl]acetamide (CID 14517408) is N-[1-(2,4-dichloro-3,5,6-trifluorophenyl)-4-nitropyrazol-5-yl]acetamide.
What is the SMILES notation for N-[1-(2,4-dichloro-3,5,6-trifluorophenyl)-4-nitropyrazol-5-yl]acetamide?
The canonical SMILES for N-[1-(2,4-dichloro-3,5,6-trifluorophenyl)-4-nitropyrazol-5-yl]acetamide is CC(=O)Nc1c([N+](=O)[O-])cnn1-c1c(F)c(F)c(Cl)c(F)c1Cl.
What is the InChIKey of N-[1-(2,4-dichloro-3,5,6-trifluorophenyl)-4-nitropyrazol-5-yl]acetamide?
The InChIKey is ZSLNXGBVQIGHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2F3N4O3/c1-3(21)18-11-4(20(22)23)2-17-19(11)10-6(13)7(14)5(12)8(15)9(10)16/h2H,1H3,(H,18,21).
What are the key properties of N-[1-(2,4-dichloro-3,5,6-trifluorophenyl)-4-nitropyrazol-5-yl]acetamide?
N-[1-(2,4-dichloro-3,5,6-trifluorophenyl)-4-nitropyrazol-5-yl]acetamide has a molecular weight of 369.09 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-3,5,6-trifluorophenyl)-4-nitropyrazol-5-yl]acetamide is sourced from PubChem (CID 14517408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).