[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C21H25FN4O3S — CID 16849796

IUPAC[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H25FN4O3S/c22-16-3-5-17(6-4-16)24-8-10-25(11-9-24)21(27)19-13-20(15-1-2-15)26(23-19)18-7-12-30(28,29)14-18/h3-6,13,15,18H,1-2,7-12,14H2
InChIKeyVIFXCWZVTQEENG-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.22
Rot. Bonds4

About [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 16849796) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID16849796
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H25FN4O3S/c22-16-3-5-17(6-4-16)24-8-10-25(11-9-24)21(27)19-13-20(15-1-2-15)26(23-19)18-7-12-30(28,29)14-18/h3-6,13,15,18H,1-2,7-12,14H2
InChIKeyVIFXCWZVTQEENG-UHFFFAOYSA-N
XLogP2.22
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(Benzenesulfonyl)piperazin-1-yl]-(3-cyclopropyl-1-phenylpyrazol-5-yl)methanone
CID 16327075
(3-Cyclopropyl-1-phenylpyrazol-5-yl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 16292940
(3-Cyclopropyl-1-phenylpyrazol-5-yl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 16308197
2,3-dihydroindol-1-yl-(1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)methanone
CID 52095445
1-(1,1-dioxidotetrahydrothiophen-3-yl)-N-phenyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 17594885
1-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 17602925
1-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(3-(trifluoromethyl)phenyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 17015946
(3-Cyclopropyl-1-phenylpyrazol-5-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 16295864
(3-Cyclopropyl-1-phenylpyrazol-5-yl)-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 16295865
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-4-fluoro-N-methylbenzamide
CID 16312708
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 16328922
1-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxamide
CID 22695262

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 16849796) is [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is O=C(c1cc(C2CC2)n(C2CCS(=O)(=O)C2)n1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is VIFXCWZVTQEENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c22-16-3-5-17(6-4-16)24-8-10-25(11-9-24)21(27)19-13-20(15-1-2-15)26(23-19)18-7-12-30(28,29)14-18/h3-6,13,15,18H,1-2,7-12,14H2.
What are the key properties of [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 432.52 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 16849796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).