3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one

C16H21ClN4O3S2 — CID 19560378

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESCc1nn(CCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c(C)c1Cl
InChIInChI=1S/C16H21ClN4O3S2/c1-12-16(17)13(2)21(18-12)6-5-14(22)19-7-9-20(10-8-19)26(23,24)15-4-3-11-25-15/h3-4,11H,5-10H2,1-2H3
InChIKeyZYPDZGYOZIHXRK-UHFFFAOYSA-N
MW416.96 g/mol
LogP2.14
Rot. Bonds5

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 19560378) has the molecular formula C16H21ClN4O3S2 and a molecular weight of 416.96 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID19560378
Molecular FormulaC16H21ClN4O3S2
Molecular Weight416.96 g/mol
Exact Mass416.07
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESCc1nn(CCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c(C)c1Cl
InChIInChI=1S/C16H21ClN4O3S2/c1-12-16(17)13(2)21(18-12)6-5-14(22)19-7-9-20(10-8-19)26(23,24)15-4-3-11-25-15/h3-4,11H,5-10H2,1-2H3
InChIKeyZYPDZGYOZIHXRK-UHFFFAOYSA-N
XLogP2.14
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.96
LogP ≤ 52.14
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
2-methyl-3-[3-oxo-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propyl]quinazolin-4-one
CID 37072690
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 19527538
3-(4-methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 2713016
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 19531302
1-thiophen-2-ylsulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine
CID 19684932
2-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid
CID 19485695
(4-chloro-1-ethylpyrazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 19478969
[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 19479111
(3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid
CID 40636083
1-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid
CID 19502329
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 19531514

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one (CID 19560378) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one is Cc1nn(CCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c(C)c1Cl.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is ZYPDZGYOZIHXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3S2/c1-12-16(17)13(2)21(18-12)6-5-14(22)19-7-9-20(10-8-19)26(23,24)15-4-3-11-25-15/h3-4,11H,5-10H2,1-2H3.
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 416.96 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 19560378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).