methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-ethyl-1H-pyrazole-4-carboxylate

C17H21ClN4O4S — CID 71823788

IUPACmethyl 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-ethyl-1H-pyrazole-4-carboxylate
SMILESCCc1[nH]nc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C(=O)OC
InChIInChI=1S/C17H21ClN4O4S/c1-3-14-15(17(23)26-2)16(20-19-14)27(24,25)22-9-7-21(8-10-22)13-6-4-5-12(18)11-13/h4-6,11H,3,7-10H2,1-2H3,(H,19,20)
InChIKeyCBDGBPOJBYHDRV-UHFFFAOYSA-N
MW412.90 g/mol
LogP1.92
Rot. Bonds5

About methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-ethyl-1H-pyrazole-4-carboxylate

methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-ethyl-1H-pyrazole-4-carboxylate (PubChem CID 71823788) has the molecular formula C17H21ClN4O4S and a molecular weight of 412.90 g/mol. Its IUPAC name is methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-ethyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-ethyl-1H-pyrazole-4-carboxylate
PubChem CID71823788
Molecular FormulaC17H21ClN4O4S
Molecular Weight412.90 g/mol
Exact Mass412.10
IUPAC Namemethyl 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-ethyl-1H-pyrazole-4-carboxylate
SMILESCCc1[nH]nc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C(=O)OC
InChIInChI=1S/C17H21ClN4O4S/c1-3-14-15(17(23)26-2)16(20-19-14)27(24,25)22-9-7-21(8-10-22)13-6-4-5-12(18)11-13/h4-6,11H,3,7-10H2,1-2H3,(H,19,20)
InChIKeyCBDGBPOJBYHDRV-UHFFFAOYSA-N
XLogP1.92
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 113078610
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3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-ethylphenyl]-1H-pyridazin-6-one
CID 20930607
methyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate
CID 51263564
1-(3-chlorophenyl)-4-(5-ethylthiophen-2-yl)sulfonylpiperazine
CID 113076664
methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate
CID 67010293
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(furan-2-ylmethyl)pyrazole-4-carboxamide
CID 53142789
methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate
CID 113078504
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylethyl]propanamide
CID 18565368
1-(3-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 1068546
3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)-1-propylpyrazole-4-carboxamide
CID 53142808

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-ethyl-1H-pyrazole-4-carboxylate?
The IUPAC name of methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-ethyl-1H-pyrazole-4-carboxylate (CID 71823788) is methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-ethyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-ethyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-ethyl-1H-pyrazole-4-carboxylate is CCc1[nH]nc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C(=O)OC.
What is the InChIKey of methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-ethyl-1H-pyrazole-4-carboxylate?
The InChIKey is CBDGBPOJBYHDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O4S/c1-3-14-15(17(23)26-2)16(20-19-14)27(24,25)22-9-7-21(8-10-22)13-6-4-5-12(18)11-13/h4-6,11H,3,7-10H2,1-2H3,(H,19,20).
What are the key properties of methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-ethyl-1H-pyrazole-4-carboxylate?
methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-ethyl-1H-pyrazole-4-carboxylate has a molecular weight of 412.90 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-ethyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 71823788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).