5-chloro-1-(2,4-dichlorophenyl)-4-nitro-3-propan-2-ylpyrazole

C12H10Cl3N3O2 — CID 66020734

IUPAC5-chloro-1-(2,4-dichlorophenyl)-4-nitro-3-propan-2-ylpyrazole
SMILESCC(C)c1nn(-c2ccc(Cl)cc2Cl)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H10Cl3N3O2/c1-6(2)10-11(18(19)20)12(15)17(16-10)9-4-3-7(13)5-8(9)14/h3-6H,1-2H3
InChIKeyFPTTZFBESXZTQM-UHFFFAOYSA-N
MW334.59 g/mol
LogP4.86
Rot. Bonds3

About 5-chloro-1-(2,4-dichlorophenyl)-4-nitro-3-propan-2-ylpyrazole

5-chloro-1-(2,4-dichlorophenyl)-4-nitro-3-propan-2-ylpyrazole (PubChem CID 66020734) has the molecular formula C12H10Cl3N3O2 and a molecular weight of 334.59 g/mol. Its IUPAC name is 5-chloro-1-(2,4-dichlorophenyl)-4-nitro-3-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-chloro-1-(2,4-dichlorophenyl)-4-nitro-3-propan-2-ylpyrazole
PubChem CID66020734
Molecular FormulaC12H10Cl3N3O2
Molecular Weight334.59 g/mol
Exact Mass332.98
IUPAC Name5-chloro-1-(2,4-dichlorophenyl)-4-nitro-3-propan-2-ylpyrazole
SMILESCC(C)c1nn(-c2ccc(Cl)cc2Cl)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H10Cl3N3O2/c1-6(2)10-11(18(19)20)12(15)17(16-10)9-4-3-7(13)5-8(9)14/h3-6H,1-2H3
InChIKeyFPTTZFBESXZTQM-UHFFFAOYSA-N
XLogP4.86
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.59
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-chloro-1-(2,4-dichlorophenyl)-3-ethyl-4-nitropyrazole
CID 66020319
5-chloro-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
CID 43328191
4-(5-chloro-4-nitro-3-propan-2-ylpyrazol-1-yl)-2,6-dimethylpyrimidine
CID 79822764
1-tert-butyl-5-chloro-4-nitro-3-propan-2-ylpyrazole
CID 66022603
1-(2,4-dichlorophenyl)-3-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3989603
5-chloro-1-(2,4-dichlorophenyl)-3-(difluoromethyl)pyrazole-4-carbaldehyde
CID 62879687
1-benzyl-5-chloro-4-nitro-3-propan-2-ylpyrazole
CID 66022587
methyl 4-chloro-1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazole-3-carboxylate
CID 63460052
1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carboxylic acid
CID 43324452
1-(2,4-dichlorophenyl)-5-methyl-3-propan-2-yl-1,2,4-triazole
CID 123784071
3,5-dichloro-1-(2,4-dichlorophenyl)pyrazole-4-carbaldehyde
CID 87406531
1-(4-bromo-2-methylphenyl)-5-chloro-3-(2-methylpropyl)-4-nitropyrazole
CID 104509038

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2,4-dichlorophenyl)-4-nitro-3-propan-2-ylpyrazole?
The IUPAC name of 5-chloro-1-(2,4-dichlorophenyl)-4-nitro-3-propan-2-ylpyrazole (CID 66020734) is 5-chloro-1-(2,4-dichlorophenyl)-4-nitro-3-propan-2-ylpyrazole.
What is the SMILES notation for 5-chloro-1-(2,4-dichlorophenyl)-4-nitro-3-propan-2-ylpyrazole?
The canonical SMILES for 5-chloro-1-(2,4-dichlorophenyl)-4-nitro-3-propan-2-ylpyrazole is CC(C)c1nn(-c2ccc(Cl)cc2Cl)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 5-chloro-1-(2,4-dichlorophenyl)-4-nitro-3-propan-2-ylpyrazole?
The InChIKey is FPTTZFBESXZTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3N3O2/c1-6(2)10-11(18(19)20)12(15)17(16-10)9-4-3-7(13)5-8(9)14/h3-6H,1-2H3.
What are the key properties of 5-chloro-1-(2,4-dichlorophenyl)-4-nitro-3-propan-2-ylpyrazole?
5-chloro-1-(2,4-dichlorophenyl)-4-nitro-3-propan-2-ylpyrazole has a molecular weight of 334.59 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2,4-dichlorophenyl)-4-nitro-3-propan-2-ylpyrazole is sourced from PubChem (CID 66020734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).