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

C16H20ClF3N6O3S — CID 17022913

IUPAC3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC(=O)N1CCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C16H20ClF3N6O3S/c1-11-14(17)15(16(18,19)20)22-26(11)4-3-13(27)24-5-7-25(8-6-24)30(28,29)12-9-21-23(2)10-12/h9-10H,3-8H2,1-2H3
InChIKeyKTIJZQOFZGTFDC-UHFFFAOYSA-N
MW468.89 g/mol
LogP1.52
Rot. Bonds5

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

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 17022913) has the molecular formula C16H20ClF3N6O3S and a molecular weight of 468.89 g/mol. Its IUPAC name is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID17022913
Molecular FormulaC16H20ClF3N6O3S
Molecular Weight468.89 g/mol
Exact Mass468.10
IUPAC Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC(=O)N1CCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C16H20ClF3N6O3S/c1-11-14(17)15(16(18,19)20)22-26(11)4-3-13(27)24-5-7-25(8-6-24)30(28,29)12-9-21-23(2)10-12/h9-10H,3-8H2,1-2H3
InChIKeyKTIJZQOFZGTFDC-UHFFFAOYSA-N
XLogP1.52
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.89
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-{4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}propan-1-one
CID 4867969
[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
[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19279512
[4-Chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19479110
[4-Chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19479112
[4-Chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19479113
1-[4-(1-Methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19527393
1-[4-(1,5-Dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19527395
1-[4-(1-Ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19527396
2-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
CID 19527489
2-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
CID 19527491

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one (CID 17022913) is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one is Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)N1CCN(S(=O)(=O)c2cnn(C)c2)CC1.
What is the InChIKey of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is KTIJZQOFZGTFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N6O3S/c1-11-14(17)15(16(18,19)20)22-26(11)4-3-13(27)24-5-7-25(8-6-24)30(28,29)12-9-21-23(2)10-12/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one?
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 468.89 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 17022913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).