1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(3-methylphenyl)methyl]piperazine

C18H24F2N4O2S — CID 17022690

IUPAC1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(3-methylphenyl)methyl]piperazine
SMILESCc1cccc(CN2CCN(S(=O)(=O)c3c(C)nn(C(F)F)c3C)CC2)c1
InChIInChI=1S/C18H24F2N4O2S/c1-13-5-4-6-16(11-13)12-22-7-9-23(10-8-22)27(25,26)17-14(2)21-24(15(17)3)18(19)20/h4-6,11,18H,7-10,12H2,1-3H3
InChIKeyKLQWUHPXGIUOQC-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.71
Rot. Bonds5

About 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(3-methylphenyl)methyl]piperazine

1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(3-methylphenyl)methyl]piperazine (PubChem CID 17022690) has the molecular formula C18H24F2N4O2S and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(3-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(3-methylphenyl)methyl]piperazine
PubChem CID17022690
Molecular FormulaC18H24F2N4O2S
Molecular Weight398.48 g/mol
Exact Mass398.16
IUPAC Name1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(3-methylphenyl)methyl]piperazine
SMILESCc1cccc(CN2CCN(S(=O)(=O)c3c(C)nn(C(F)F)c3C)CC2)c1
InChIInChI=1S/C18H24F2N4O2S/c1-13-5-4-6-16(11-13)12-22-7-9-23(10-8-22)27(25,26)17-14(2)21-24(15(17)3)18(19)20/h4-6,11,18H,7-10,12H2,1-3H3
InChIKeyKLQWUHPXGIUOQC-UHFFFAOYSA-N
XLogP2.71
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine
CID 46972416
4-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]sulfonylmorpholine
CID 8668021
1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-thiophen-2-ylsulfonylpiperazine
CID 17022458
1-(4-ethylphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 4994124
1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(3-chlorophenyl)methyl]piperazine
CID 55907011
4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 7016183
1-[(3-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113073961
1-[(2,6-dichlorophenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine
CID 22195536
1-[(3,4-dimethoxyphenyl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazine
CID 19615127
1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 9302099
1-(2,6-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine
CID 9443809
1-[(3-methylphenyl)methyl]-4-(2-methylpropyl)piperazine
CID 45366485

Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(3-methylphenyl)methyl]piperazine?
The IUPAC name of 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(3-methylphenyl)methyl]piperazine (CID 17022690) is 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(3-methylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(3-methylphenyl)methyl]piperazine?
The canonical SMILES for 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(3-methylphenyl)methyl]piperazine is Cc1cccc(CN2CCN(S(=O)(=O)c3c(C)nn(C(F)F)c3C)CC2)c1.
What is the InChIKey of 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(3-methylphenyl)methyl]piperazine?
The InChIKey is KLQWUHPXGIUOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4O2S/c1-13-5-4-6-16(11-13)12-22-7-9-23(10-8-22)27(25,26)17-14(2)21-24(15(17)3)18(19)20/h4-6,11,18H,7-10,12H2,1-3H3.
What are the key properties of 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(3-methylphenyl)methyl]piperazine?
1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(3-methylphenyl)methyl]piperazine has a molecular weight of 398.48 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(3-methylphenyl)methyl]piperazine is sourced from PubChem (CID 17022690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).