[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone

C14H14ClF3N4O3S2 — CID 19479111

IUPAC[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C14H14ClF3N4O3S2/c1-20-11(10(15)12(19-20)14(16,17)18)13(23)21-4-6-22(7-5-21)27(24,25)9-3-2-8-26-9/h2-3,8H,4-7H2,1H3
InChIKeyIFOWSNYBBPDJGO-UHFFFAOYSA-N
MW442.87 g/mol
LogP2.30
Rot. Bonds3

About [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone

[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 19479111) has the molecular formula C14H14ClF3N4O3S2 and a molecular weight of 442.87 g/mol. Its IUPAC name is [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
PubChem CID19479111
Molecular FormulaC14H14ClF3N4O3S2
Molecular Weight442.87 g/mol
Exact Mass442.01
IUPAC Name[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C14H14ClF3N4O3S2/c1-20-11(10(15)12(19-20)14(16,17)18)13(23)21-4-6-22(7-5-21)27(24,25)9-3-2-8-26-9/h2-3,8H,4-7H2,1H3
InChIKeyIFOWSNYBBPDJGO-UHFFFAOYSA-N
XLogP2.30
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-chloro-1-methylpyrazol-3-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 19279155
(4-chloro-1-ethylpyrazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 19478969
(5-chloro-2-fluorophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 9086144
(2-chloro-6-fluorophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 4801929
(2-hydroxyphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 38068353
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 19531302
1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]ethanone
CID 19527754
methyl 4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzoate
CID 9496457
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 19560378
(6-methyl-3-pyridinyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 18148460
4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl chloride
CID 14836867
2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one
CID 2551523

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone (CID 19479111) is [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone is Cn1nc(C(F)(F)F)c(Cl)c1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is IFOWSNYBBPDJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4O3S2/c1-20-11(10(15)12(19-20)14(16,17)18)13(23)21-4-6-22(7-5-21)27(24,25)9-3-2-8-26-9/h2-3,8H,4-7H2,1H3.
What are the key properties of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 442.87 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 19479111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).