[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone

C25H29ClN4O3S — CID 4849978

IUPAC[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nc(C)c(Cl)c4C)cc3)CC2)c(C)c1
InChIInChI=1S/C25H29ClN4O3S/c1-16-14-17(2)24(18(3)15-16)34(32,33)29-12-10-28(11-13-29)25(31)21-6-8-22(9-7-21)30-20(5)23(26)19(4)27-30/h6-9,14-15H,10-13H2,1-5H3
InChIKeyFXNDVOFQXPNXIJ-UHFFFAOYSA-N
MW501.05 g/mol
LogP4.21
Rot. Bonds4

About [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone

[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 4849978) has the molecular formula C25H29ClN4O3S and a molecular weight of 501.05 g/mol. Its IUPAC name is [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID4849978
Molecular FormulaC25H29ClN4O3S
Molecular Weight501.05 g/mol
Exact Mass500.16
IUPAC Name[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nc(C)c(Cl)c4C)cc3)CC2)c(C)c1
InChIInChI=1S/C25H29ClN4O3S/c1-16-14-17(2)24(18(3)15-16)34(32,33)29-12-10-28(11-13-29)25(31)21-6-8-22(9-7-21)30-20(5)23(26)19(4)27-30/h6-9,14-15H,10-13H2,1-5H3
InChIKeyFXNDVOFQXPNXIJ-UHFFFAOYSA-N
XLogP4.21
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.05
LogP ≤ 54.21
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-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone (CID 4849978) is [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nc(C)c(Cl)c4C)cc3)CC2)c(C)c1.
What is the InChIKey of [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is FXNDVOFQXPNXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3S/c1-16-14-17(2)24(18(3)15-16)34(32,33)29-12-10-28(11-13-29)25(31)21-6-8-22(9-7-21)30-20(5)23(26)19(4)27-30/h6-9,14-15H,10-13H2,1-5H3.
What are the key properties of [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone?
[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 501.05 g/mol, XLogP of 4.21, 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-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 4849978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).