N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C13H12ClFN4O3 — CID 4805815

IUPACN-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(F)c(Cl)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H12ClFN4O3/c1-7-13(19(21)22)8(2)18(17-7)6-12(20)16-9-3-4-11(15)10(14)5-9/h3-5H,6H2,1-2H3,(H,16,20)
InChIKeyHKEFRIZARITHJE-UHFFFAOYSA-N
MW326.72 g/mol
LogP2.84
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 4805815) has the molecular formula C13H12ClFN4O3 and a molecular weight of 326.72 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID4805815
Molecular FormulaC13H12ClFN4O3
Molecular Weight326.72 g/mol
Exact Mass326.06
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(F)c(Cl)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H12ClFN4O3/c1-7-13(19(21)22)8(2)18(17-7)6-12(20)16-9-3-4-11(15)10(14)5-9/h3-5H,6H2,1-2H3,(H,16,20)
InChIKeyHKEFRIZARITHJE-UHFFFAOYSA-N
XLogP2.84
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.72
LogP ≤ 52.84
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-4-methoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805380
2-chloro-5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N-methylbenzamide
CID 55991246
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7777773
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19519338
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2425463
N-(3-chloro-4-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19590090
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 16958453
(2R)-N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1256201
N-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277807
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19410356
3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide
CID 78779126
N-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2094847

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 4805815) is N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2ccc(F)c(Cl)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is HKEFRIZARITHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4O3/c1-7-13(19(21)22)8(2)18(17-7)6-12(20)16-9-3-4-11(15)10(14)5-9/h3-5H,6H2,1-2H3,(H,16,20).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 326.72 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 4805815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).