[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone

C26H37ClN6O3S — CID 53336612

IUPAC[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone
SMILESCCn1cc(C(=O)N2CCN(C3CCCCC3)CC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C26H37ClN6O3S/c1-2-32-20-24(26(34)31-13-11-29(12-14-31)22-8-4-3-5-9-22)25(28-32)37(35,36)33-17-15-30(16-18-33)23-10-6-7-21(27)19-23/h6-7,10,19-20,22H,2-5,8-9,11-18H2,1H3
InChIKeyXQKLDSMYCXOWNB-UHFFFAOYSA-N
MW549.14 g/mol
LogP3.16
Rot. Bonds6

About [3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone

[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone (PubChem CID 53336612) has the molecular formula C26H37ClN6O3S and a molecular weight of 549.14 g/mol. Its IUPAC name is [3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone
PubChem CID53336612
Molecular FormulaC26H37ClN6O3S
Molecular Weight549.14 g/mol
Exact Mass548.23
IUPAC Name[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone
SMILESCCn1cc(C(=O)N2CCN(C3CCCCC3)CC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C26H37ClN6O3S/c1-2-32-20-24(26(34)31-13-11-29(12-14-31)22-8-4-3-5-9-22)25(28-32)37(35,36)33-17-15-30(16-18-33)23-10-6-7-21(27)19-23/h6-7,10,19-20,22H,2-5,8-9,11-18H2,1H3
InChIKeyXQKLDSMYCXOWNB-UHFFFAOYSA-N
XLogP3.16
TPSA81.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.14
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 53336632
[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 53336663
3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(furan-2-ylmethyl)pyrazole-4-carboxamide
CID 53142789
[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 53336532
1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidin-4-one
CID 53336781
[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 53336711
ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate
CID 53336519
1-[4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 53336912
3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)-1-propylpyrazole-4-carboxamide
CID 53142808
3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2-methoxyethyl)-1-propylpyrazole-4-carboxamide
CID 53142803
[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 55596430
1-[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propylpyrazole-4-carbonyl]piperidin-4-one
CID 53336715

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone?
The IUPAC name of [3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone (CID 53336612) is [3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone is CCn1cc(C(=O)N2CCN(C3CCCCC3)CC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1.
What is the InChIKey of [3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone?
The InChIKey is XQKLDSMYCXOWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN6O3S/c1-2-32-20-24(26(34)31-13-11-29(12-14-31)22-8-4-3-5-9-22)25(28-32)37(35,36)33-17-15-30(16-18-33)23-10-6-7-21(27)19-23/h6-7,10,19-20,22H,2-5,8-9,11-18H2,1H3.
What are the key properties of [3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone?
[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone has a molecular weight of 549.14 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone is sourced from PubChem (CID 53336612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).