4-chloro-3-(4-chloro-2-fluoro-5-nitrophenyl)-1-methyl-5-methylsulfinylpyrazole

C11H8Cl2FN3O3S — CID 15672162

IUPAC4-chloro-3-(4-chloro-2-fluoro-5-nitrophenyl)-1-methyl-5-methylsulfinylpyrazole
SMILESCn1nc(-c2cc([N+](=O)[O-])c(Cl)cc2F)c(Cl)c1S(C)=O
InChIInChI=1S/C11H8Cl2FN3O3S/c1-16-11(21(2)20)9(13)10(15-16)5-3-8(17(18)19)6(12)4-7(5)14/h3-4H,1-2H3
InChIKeyAFABSJNEUIGFSM-UHFFFAOYSA-N
MW352.17 g/mol
LogP3.18
Rot. Bonds3

About 4-chloro-3-(4-chloro-2-fluoro-5-nitrophenyl)-1-methyl-5-methylsulfinylpyrazole

4-chloro-3-(4-chloro-2-fluoro-5-nitrophenyl)-1-methyl-5-methylsulfinylpyrazole (PubChem CID 15672162) has the molecular formula C11H8Cl2FN3O3S and a molecular weight of 352.17 g/mol. Its IUPAC name is 4-chloro-3-(4-chloro-2-fluoro-5-nitrophenyl)-1-methyl-5-methylsulfinylpyrazole.

Molecular Properties

Compound Name4-chloro-3-(4-chloro-2-fluoro-5-nitrophenyl)-1-methyl-5-methylsulfinylpyrazole
PubChem CID15672162
Molecular FormulaC11H8Cl2FN3O3S
Molecular Weight352.17 g/mol
Exact Mass350.96
IUPAC Name4-chloro-3-(4-chloro-2-fluoro-5-nitrophenyl)-1-methyl-5-methylsulfinylpyrazole
SMILESCn1nc(-c2cc([N+](=O)[O-])c(Cl)cc2F)c(Cl)c1S(C)=O
InChIInChI=1S/C11H8Cl2FN3O3S/c1-16-11(21(2)20)9(13)10(15-16)5-3-8(17(18)19)6(12)4-7(5)14/h3-4H,1-2H3
InChIKeyAFABSJNEUIGFSM-UHFFFAOYSA-N
XLogP3.18
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 53.18
H-Bond Donors ≤ 50
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'}

Analyze 4-chloro-3-(4-chloro-2-fluoro-5-nitrophenyl)-1-methyl-5-methylsulfinylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl]acetyl]oxyethanesulfonic acid
CID 174410582
4-chloro-3-(2,4-dimethoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
CID 152641447
4-bromo-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 18401368
2-chloro-5-nitrobicyclo[2.2.0]hexa-1(6),2,4-triene;hydrogen sulfite
CID 174509176
1-chloro-5-(5-chloro-2-fluoro-4-nitrophenyl)sulfanyl-4-fluoro-2-nitrobenzene
CID 175114073
7-chloro-5-fluoro-1-methyl-4-nitrobenzotriazole
CID 54454224
1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene
CID 134630100
[6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl] acetate
CID 45104046
(4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate
CID 154694360
3-butyl-7-chloro-6-nitroquinazolin-4-one
CID 12792095
3-chloro-4-(2-chloro-4-fluorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-1-methylpyrazol-5-amine
CID 137443044
4-chloro-2-(2,5-dichlorophenyl)-1-nitrobenzene
CID 19878908

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-chloro-2-fluoro-5-nitrophenyl)-1-methyl-5-methylsulfinylpyrazole?
The IUPAC name of 4-chloro-3-(4-chloro-2-fluoro-5-nitrophenyl)-1-methyl-5-methylsulfinylpyrazole (CID 15672162) is 4-chloro-3-(4-chloro-2-fluoro-5-nitrophenyl)-1-methyl-5-methylsulfinylpyrazole.
What is the SMILES notation for 4-chloro-3-(4-chloro-2-fluoro-5-nitrophenyl)-1-methyl-5-methylsulfinylpyrazole?
The canonical SMILES for 4-chloro-3-(4-chloro-2-fluoro-5-nitrophenyl)-1-methyl-5-methylsulfinylpyrazole is Cn1nc(-c2cc([N+](=O)[O-])c(Cl)cc2F)c(Cl)c1S(C)=O.
What is the InChIKey of 4-chloro-3-(4-chloro-2-fluoro-5-nitrophenyl)-1-methyl-5-methylsulfinylpyrazole?
The InChIKey is AFABSJNEUIGFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2FN3O3S/c1-16-11(21(2)20)9(13)10(15-16)5-3-8(17(18)19)6(12)4-7(5)14/h3-4H,1-2H3.
What are the key properties of 4-chloro-3-(4-chloro-2-fluoro-5-nitrophenyl)-1-methyl-5-methylsulfinylpyrazole?
4-chloro-3-(4-chloro-2-fluoro-5-nitrophenyl)-1-methyl-5-methylsulfinylpyrazole has a molecular weight of 352.17 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-chloro-2-fluoro-5-nitrophenyl)-1-methyl-5-methylsulfinylpyrazole is sourced from PubChem (CID 15672162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).