(3-chlorophenyl)-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]methanone

C17H19ClF2N4O3S — CID 19614967

IUPAC(3-chlorophenyl)-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]methanone
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H19ClF2N4O3S/c1-11-15(12(2)24(21-11)17(19)20)28(26,27)23-8-6-22(7-9-23)16(25)13-4-3-5-14(18)10-13/h3-5,10,17H,6-9H2,1-2H3
InChIKeyJGSRGPWMLMZELB-UHFFFAOYSA-N
MW432.88 g/mol
LogP2.70
Rot. Bonds4

About (3-chlorophenyl)-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]methanone

(3-chlorophenyl)-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]methanone (PubChem CID 19614967) has the molecular formula C17H19ClF2N4O3S and a molecular weight of 432.88 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]methanone
PubChem CID19614967
Molecular FormulaC17H19ClF2N4O3S
Molecular Weight432.88 g/mol
Exact Mass432.08
IUPAC Name(3-chlorophenyl)-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]methanone
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H19ClF2N4O3S/c1-11-15(12(2)24(21-11)17(19)20)28(26,27)23-8-6-22(7-9-23)16(25)13-4-3-5-14(18)10-13/h3-5,10,17H,6-9H2,1-2H3
InChIKeyJGSRGPWMLMZELB-UHFFFAOYSA-N
XLogP2.70
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]methanone (CID 19614967) is (3-chlorophenyl)-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]methanone is Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of (3-chlorophenyl)-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is JGSRGPWMLMZELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF2N4O3S/c1-11-15(12(2)24(21-11)17(19)20)28(26,27)23-8-6-22(7-9-23)16(25)13-4-3-5-14(18)10-13/h3-5,10,17H,6-9H2,1-2H3.
What are the key properties of (3-chlorophenyl)-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]methanone?
(3-chlorophenyl)-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 432.88 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 19614967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).