[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

C16H20ClF3N6O3S — CID 19479113

IUPAC[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)c3c(Cl)c(C(F)(F)F)nn3C)CC2)c(C)n1
InChIInChI=1S/C16H20ClF3N6O3S/c1-4-25-9-11(10(2)21-25)30(28,29)26-7-5-24(6-8-26)15(27)13-12(17)14(16(18,19)20)22-23(13)3/h9H,4-8H2,1-3H3
InChIKeyGJECGLDJSLSRNJ-UHFFFAOYSA-N
MW468.89 g/mol
LogP1.76
Rot. Bonds4

About [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 19479113) has the molecular formula C16H20ClF3N6O3S and a molecular weight of 468.89 g/mol. Its IUPAC name is [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID19479113
Molecular FormulaC16H20ClF3N6O3S
Molecular Weight468.89 g/mol
Exact Mass468.10
IUPAC Name[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)c3c(Cl)c(C(F)(F)F)nn3C)CC2)c(C)n1
InChIInChI=1S/C16H20ClF3N6O3S/c1-4-25-9-11(10(2)21-25)30(28,29)26-7-5-24(6-8-26)15(27)13-12(17)14(16(18,19)20)22-23(13)3/h9H,4-8H2,1-3H3
InChIKeyGJECGLDJSLSRNJ-UHFFFAOYSA-N
XLogP1.76
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.89
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-{3-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoyl}-4-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 17022913
1-{[1-(difluoromethyl)-5-methyl-1H-pyrazol-3-yl]carbonyl}-4-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 17025398
[1-(difluoromethyl)-5-methyl-1H-pyrazol-3-yl]{4-[(1,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl}methanone
CID 17025405
4-chloro-N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19278214
[4-(1-Methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 19279485
[4-(1,5-Dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 19279487
[4-(1-Ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 19279488
[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19279505
[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19279506
[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19279507
[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19279509
[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19279511

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (CID 19479113) is [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is CCn1cc(S(=O)(=O)N2CCN(C(=O)c3c(Cl)c(C(F)(F)F)nn3C)CC2)c(C)n1.
What is the InChIKey of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is GJECGLDJSLSRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N6O3S/c1-4-25-9-11(10(2)21-25)30(28,29)26-7-5-24(6-8-26)15(27)13-12(17)14(16(18,19)20)22-23(13)3/h9H,4-8H2,1-3H3.
What are the key properties of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 468.89 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 19479113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).