[4-(3-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]methanone

C22H23ClN4O3S2 — CID 50753279

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]methanone
SMILESO=C(c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H23ClN4O3S2/c23-16-3-1-4-17(13-16)25-7-9-26(10-8-25)22(28)19-14-20(21-5-2-11-31-21)27(24-19)18-6-12-32(29,30)15-18/h1-5,11,13-14,18H,6-10,12,15H2
InChIKeyPQYZYCGIJUQPRW-UHFFFAOYSA-N
MW491.04 g/mol
LogP3.59
Rot. Bonds4

About [4-(3-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]methanone

[4-(3-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]methanone (PubChem CID 50753279) has the molecular formula C22H23ClN4O3S2 and a molecular weight of 491.04 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]methanone
PubChem CID50753279
Molecular FormulaC22H23ClN4O3S2
Molecular Weight491.04 g/mol
Exact Mass490.09
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]methanone
SMILESO=C(c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H23ClN4O3S2/c23-16-3-1-4-17(13-16)25-7-9-26(10-8-25)22(28)19-14-20(21-5-2-11-31-21)27(24-19)18-6-12-32(29,30)15-18/h1-5,11,13-14,18H,6-10,12,15H2
InChIKeyPQYZYCGIJUQPRW-UHFFFAOYSA-N
XLogP3.59
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.04
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50753476
[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 50753292
[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 50753293
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 51662445
N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 121077751
[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-(3-methylmorpholin-4-yl)methanone
CID 110309840
N-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662298
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662325
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662320
N-(3-bromo-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662336
1-(1,1-dioxothiolan-3-yl)-N-(3-methylbutyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 50753353
N-(4-bromo-2-methylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 121077752

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]methanone (CID 50753279) is [4-(3-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]methanone is O=C(c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]methanone?
The InChIKey is PQYZYCGIJUQPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S2/c23-16-3-1-4-17(13-16)25-7-9-26(10-8-25)22(28)19-14-20(21-5-2-11-31-21)27(24-19)18-6-12-32(29,30)15-18/h1-5,11,13-14,18H,6-10,12,15H2.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]methanone has a molecular weight of 491.04 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]methanone is sourced from PubChem (CID 50753279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).