3-(4-chloropyrazol-1-yl)-2-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one

C14H23ClN4O3S — CID 110281112

IUPAC3-(4-chloropyrazol-1-yl)-2-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one
SMILESCC(Cn1cc(Cl)cn1)C(=O)N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C14H23ClN4O3S/c1-12(10-19-11-13(15)9-16-19)14(20)18-5-3-17(4-6-18)7-8-23(2,21)22/h9,11-12H,3-8,10H2,1-2H3
InChIKeyYDXDFMCALRHTCQ-UHFFFAOYSA-N
MW362.88 g/mol
LogP0.36
Rot. Bonds6

About 3-(4-chloropyrazol-1-yl)-2-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one

3-(4-chloropyrazol-1-yl)-2-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one (PubChem CID 110281112) has the molecular formula C14H23ClN4O3S and a molecular weight of 362.88 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-2-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-2-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one
PubChem CID110281112
Molecular FormulaC14H23ClN4O3S
Molecular Weight362.88 g/mol
Exact Mass362.12
IUPAC Name3-(4-chloropyrazol-1-yl)-2-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one
SMILESCC(Cn1cc(Cl)cn1)C(=O)N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C14H23ClN4O3S/c1-12(10-19-11-13(15)9-16-19)14(20)18-5-3-17(4-6-18)7-8-23(2,21)22/h9,11-12H,3-8,10H2,1-2H3
InChIKeyYDXDFMCALRHTCQ-UHFFFAOYSA-N
XLogP0.36
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-2-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-2-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one (CID 110281112) is 3-(4-chloropyrazol-1-yl)-2-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-2-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-2-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one is CC(Cn1cc(Cl)cn1)C(=O)N1CCN(CCS(C)(=O)=O)CC1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-2-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one?
The InChIKey is YDXDFMCALRHTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O3S/c1-12(10-19-11-13(15)9-16-19)14(20)18-5-3-17(4-6-18)7-8-23(2,21)22/h9,11-12H,3-8,10H2,1-2H3.
What are the key properties of 3-(4-chloropyrazol-1-yl)-2-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one?
3-(4-chloropyrazol-1-yl)-2-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one has a molecular weight of 362.88 g/mol, XLogP of 0.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-2-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 110281112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).