[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C23H22ClF3N4O3S — CID 4858195

IUPAC[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1nn(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc2)c(C)c1Cl
InChIInChI=1S/C23H22ClF3N4O3S/c1-15-21(24)16(2)31(28-15)18-9-7-17(8-10-18)22(32)29-11-13-30(14-12-29)35(33,34)20-6-4-3-5-19(20)23(25,26)27/h3-10H,11-14H2,1-2H3
InChIKeyJQXRRQUZOJWPKL-UHFFFAOYSA-N
MW526.97 g/mol
LogP4.31
Rot. Bonds4

About [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 4858195) has the molecular formula C23H22ClF3N4O3S and a molecular weight of 526.97 g/mol. Its IUPAC name is [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID4858195
Molecular FormulaC23H22ClF3N4O3S
Molecular Weight526.97 g/mol
Exact Mass526.11
IUPAC Name[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1nn(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc2)c(C)c1Cl
InChIInChI=1S/C23H22ClF3N4O3S/c1-15-21(24)16(2)31(28-15)18-9-7-17(8-10-18)22(32)29-11-13-30(14-12-29)35(33,34)20-6-4-3-5-19(20)23(25,26)27/h3-10H,11-14H2,1-2H3
InChIKeyJQXRRQUZOJWPKL-UHFFFAOYSA-N
XLogP4.31
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.97
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 4858195) is [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is Cc1nn(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc2)c(C)c1Cl.
What is the InChIKey of [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is JQXRRQUZOJWPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O3S/c1-15-21(24)16(2)31(28-15)18-9-7-17(8-10-18)22(32)29-11-13-30(14-12-29)35(33,34)20-6-4-3-5-19(20)23(25,26)27/h3-10H,11-14H2,1-2H3.
What are the key properties of [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 526.97 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 4858195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).