N-[1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]acetamide

C12H7ClF4N4O3 — CID 14421353

IUPACN-[1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]acetamide
SMILESCC(=O)Nc1c([N+](=O)[O-])cnn1-c1c(F)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H7ClF4N4O3/c1-5(22)19-11-9(21(23)24)4-18-20(11)10-7(13)2-6(3-8(10)14)12(15,16)17/h2-4H,1H3,(H,19,22)
InChIKeyFKLHGOXSGHZIKY-UHFFFAOYSA-N
MW366.66 g/mol
LogP3.55
Rot. Bonds3

About N-[1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]acetamide

N-[1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]acetamide (PubChem CID 14421353) has the molecular formula C12H7ClF4N4O3 and a molecular weight of 366.66 g/mol. Its IUPAC name is N-[1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]acetamide
PubChem CID14421353
Molecular FormulaC12H7ClF4N4O3
Molecular Weight366.66 g/mol
Exact Mass366.01
IUPAC NameN-[1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]acetamide
SMILESCC(=O)Nc1c([N+](=O)[O-])cnn1-c1c(F)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H7ClF4N4O3/c1-5(22)19-11-9(21(23)24)4-18-20(11)10-7(13)2-6(3-8(10)14)12(15,16)17/h2-4H,1H3,(H,19,22)
InChIKeyFKLHGOXSGHZIKY-UHFFFAOYSA-N
XLogP3.55
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.66
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-Chloro-5-trifluoromethyl-pyridin-2-yl)-2-(4-nitro-pyrazol-1-yl)-acetamide
CID 613943
Nipyraclofen
CID 175845
4-Nitro-5-propionamido-1-(3-chloro-5-trifluoromethyl-2-pyridyl)pyrazole
CID 10872190
N-[2-[3,6-dichloro-5-(trifluoromethyl)pyridin-2-yl]-4-nitropyrazol-3-yl]propanamide
CID 10883837
4-nitro-5-propionamido-1-(3-chloro-5-trifluoromethyl-(N-oxido)-2-pyridyl)pyrazole
CID 11079417
2,2-dichloro-N-[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-3-yl]acetamide
CID 13127574
N-acetyl-N-[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-3-yl]acetamide
CID 13127603
N-[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-3-yl]-2-methylpentanamide
CID 13127605
N-[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-3-yl]-2-ethyl-3-methylbutanamide
CID 13127606
N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]butanamide
CID 13127608
N-[4-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-methylpropanamide
CID 13127611
N-[4-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanamide
CID 13127624

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]acetamide?
The IUPAC name of N-[1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]acetamide (CID 14421353) is N-[1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]acetamide.
What is the SMILES notation for N-[1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]acetamide?
The canonical SMILES for N-[1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]acetamide is CC(=O)Nc1c([N+](=O)[O-])cnn1-c1c(F)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]acetamide?
The InChIKey is FKLHGOXSGHZIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF4N4O3/c1-5(22)19-11-9(21(23)24)4-18-20(11)10-7(13)2-6(3-8(10)14)12(15,16)17/h2-4H,1H3,(H,19,22).
What are the key properties of N-[1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]acetamide?
N-[1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]acetamide has a molecular weight of 366.66 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]acetamide is sourced from PubChem (CID 14421353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).