1-[4-(4,5-dimethyl-1H-pyrazol-3-yl)-2,5-dimethylthiophen-3-yl]sulfonyl-4-(2-fluorophenyl)piperazine

C21H25FN4O2S2 — CID 50842715

IUPAC1-[4-(4,5-dimethyl-1H-pyrazol-3-yl)-2,5-dimethylthiophen-3-yl]sulfonyl-4-(2-fluorophenyl)piperazine
SMILESCc1[nH]nc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1C
InChIInChI=1S/C21H25FN4O2S2/c1-13-14(2)23-24-20(13)19-15(3)29-16(4)21(19)30(27,28)26-11-9-25(10-12-26)18-8-6-5-7-17(18)22/h5-8H,9-12H2,1-4H3,(H,23,24)
InChIKeyYRPZGZMSPWFYIU-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.02
Rot. Bonds4

About 1-[4-(4,5-dimethyl-1H-pyrazol-3-yl)-2,5-dimethylthiophen-3-yl]sulfonyl-4-(2-fluorophenyl)piperazine

1-[4-(4,5-dimethyl-1H-pyrazol-3-yl)-2,5-dimethylthiophen-3-yl]sulfonyl-4-(2-fluorophenyl)piperazine (PubChem CID 50842715) has the molecular formula C21H25FN4O2S2 and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-[4-(4,5-dimethyl-1H-pyrazol-3-yl)-2,5-dimethylthiophen-3-yl]sulfonyl-4-(2-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[4-(4,5-dimethyl-1H-pyrazol-3-yl)-2,5-dimethylthiophen-3-yl]sulfonyl-4-(2-fluorophenyl)piperazine
PubChem CID50842715
Molecular FormulaC21H25FN4O2S2
Molecular Weight448.59 g/mol
Exact Mass448.14
IUPAC Name1-[4-(4,5-dimethyl-1H-pyrazol-3-yl)-2,5-dimethylthiophen-3-yl]sulfonyl-4-(2-fluorophenyl)piperazine
SMILESCc1[nH]nc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1C
InChIInChI=1S/C21H25FN4O2S2/c1-13-14(2)23-24-20(13)19-15(3)29-16(4)21(19)30(27,28)26-11-9-25(10-12-26)18-8-6-5-7-17(18)22/h5-8H,9-12H2,1-4H3,(H,23,24)
InChIKeyYRPZGZMSPWFYIU-UHFFFAOYSA-N
XLogP4.02
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,5-dimethyl-1H-pyrazol-3-yl)-2,5-dimethylthiophen-3-yl]sulfonyl-4-(2-fluorophenyl)piperazine?
The IUPAC name of 1-[4-(4,5-dimethyl-1H-pyrazol-3-yl)-2,5-dimethylthiophen-3-yl]sulfonyl-4-(2-fluorophenyl)piperazine (CID 50842715) is 1-[4-(4,5-dimethyl-1H-pyrazol-3-yl)-2,5-dimethylthiophen-3-yl]sulfonyl-4-(2-fluorophenyl)piperazine.
What is the SMILES notation for 1-[4-(4,5-dimethyl-1H-pyrazol-3-yl)-2,5-dimethylthiophen-3-yl]sulfonyl-4-(2-fluorophenyl)piperazine?
The canonical SMILES for 1-[4-(4,5-dimethyl-1H-pyrazol-3-yl)-2,5-dimethylthiophen-3-yl]sulfonyl-4-(2-fluorophenyl)piperazine is Cc1[nH]nc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1C.
What is the InChIKey of 1-[4-(4,5-dimethyl-1H-pyrazol-3-yl)-2,5-dimethylthiophen-3-yl]sulfonyl-4-(2-fluorophenyl)piperazine?
The InChIKey is YRPZGZMSPWFYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S2/c1-13-14(2)23-24-20(13)19-15(3)29-16(4)21(19)30(27,28)26-11-9-25(10-12-26)18-8-6-5-7-17(18)22/h5-8H,9-12H2,1-4H3,(H,23,24).
What are the key properties of 1-[4-(4,5-dimethyl-1H-pyrazol-3-yl)-2,5-dimethylthiophen-3-yl]sulfonyl-4-(2-fluorophenyl)piperazine?
1-[4-(4,5-dimethyl-1H-pyrazol-3-yl)-2,5-dimethylthiophen-3-yl]sulfonyl-4-(2-fluorophenyl)piperazine has a molecular weight of 448.59 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,5-dimethyl-1H-pyrazol-3-yl)-2,5-dimethylthiophen-3-yl]sulfonyl-4-(2-fluorophenyl)piperazine is sourced from PubChem (CID 50842715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).