1-[(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide

C12H13ClFN3O2S — CID 107889706

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(Cc2ccc(Cl)c(F)c2)c(C)c1S(N)(=O)=O
InChIInChI=1S/C12H13ClFN3O2S/c1-7-12(20(15,18)19)8(2)17(16-7)6-9-3-4-10(13)11(14)5-9/h3-5H,6H2,1-2H3,(H2,15,18,19)
InChIKeyOTVUPVXDMPBTDL-UHFFFAOYSA-N
MW317.77 g/mol
LogP1.99
Rot. Bonds3

About 1-[(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide

1-[(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 107889706) has the molecular formula C12H13ClFN3O2S and a molecular weight of 317.77 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID107889706
Molecular FormulaC12H13ClFN3O2S
Molecular Weight317.77 g/mol
Exact Mass317.04
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(Cc2ccc(Cl)c(F)c2)c(C)c1S(N)(=O)=O
InChIInChI=1S/C12H13ClFN3O2S/c1-7-12(20(15,18)19)8(2)17(16-7)6-9-3-4-10(13)11(14)5-9/h3-5H,6H2,1-2H3,(H2,15,18,19)
InChIKeyOTVUPVXDMPBTDL-UHFFFAOYSA-N
XLogP1.99
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazol-5-amine
CID 55063393
4-(1-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazole
CID 107887222
1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide
CID 81340439
1-[(4-chloro-3-fluorophenyl)methyl]-5-methyltriazol-4-amine
CID 107889101
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-sulfonyl chloride
CID 43531725
1-[(4-chloro-3-fluorophenyl)methyl]imidazole-4-sulfonyl chloride
CID 107885615
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide
CID 22202286
1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
CID 82920650
1-[(4-chloro-3-fluorophenyl)methyl]pyrazole-4-sulfonamide
CID 107889713
5-amino-6-chloro-3-[(4-chloro-3-fluorophenyl)methyl]pyrimidin-4-one
CID 114012811
1-[1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]sulfonylpiperidine
CID 78827823
2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide
CID 22202034

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide (CID 107889706) is 1-[(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn(Cc2ccc(Cl)c(F)c2)c(C)c1S(N)(=O)=O.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is OTVUPVXDMPBTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O2S/c1-7-12(20(15,18)19)8(2)17(16-7)6-9-3-4-10(13)11(14)5-9/h3-5H,6H2,1-2H3,(H2,15,18,19).
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide?
1-[(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 317.77 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 107889706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).