1-(benzenesulfonyl)-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole

C18H16ClFN2O2S — CID 2804841

IUPAC1-(benzenesulfonyl)-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccccc2)c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C18H16ClFN2O2S/c1-12-15(11-16-17(19)9-6-10-18(16)20)13(2)22(21-12)25(23,24)14-7-4-3-5-8-14/h3-10H,11H2,1-2H3
InChIKeyKSEDDNRBDXWVRK-UHFFFAOYSA-N
MW378.86 g/mol
LogP4.12
Rot. Bonds4

About 1-(benzenesulfonyl)-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole

1-(benzenesulfonyl)-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole (PubChem CID 2804841) has the molecular formula C18H16ClFN2O2S and a molecular weight of 378.86 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole
PubChem CID2804841
Molecular FormulaC18H16ClFN2O2S
Molecular Weight378.86 g/mol
Exact Mass378.06
IUPAC Name1-(benzenesulfonyl)-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccccc2)c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C18H16ClFN2O2S/c1-12-15(11-16-17(19)9-6-10-18(16)20)13(2)22(21-12)25(23,24)14-7-4-3-5-8-14/h3-10H,11H2,1-2H3
InChIKeyKSEDDNRBDXWVRK-UHFFFAOYSA-N
XLogP4.12
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-(benzenesulfonyl)-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole (CID 2804841) is 1-(benzenesulfonyl)-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-(benzenesulfonyl)-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole is Cc1nn(S(=O)(=O)c2ccccc2)c(C)c1Cc1c(F)cccc1Cl.
What is the InChIKey of 1-(benzenesulfonyl)-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole?
The InChIKey is KSEDDNRBDXWVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O2S/c1-12-15(11-16-17(19)9-6-10-18(16)20)13(2)22(21-12)25(23,24)14-7-4-3-5-8-14/h3-10H,11H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole?
1-(benzenesulfonyl)-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole has a molecular weight of 378.86 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 2804841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).