1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)piperazine

C20H29FN4O2S — CID 42283768

IUPAC1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)piperazine
SMILESCC(C)n1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C(C)(C)C)n1
InChIInChI=1S/C20H29FN4O2S/c1-15(2)25-14-18(19(22-25)20(3,4)5)28(26,27)24-12-10-23(11-13-24)17-8-6-16(21)7-9-17/h6-9,14-15H,10-13H2,1-5H3
InChIKeyHPDSLKNLDLKCJR-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.41
Rot. Bonds4

About 1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)piperazine

1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)piperazine (PubChem CID 42283768) has the molecular formula C20H29FN4O2S and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)piperazine
PubChem CID42283768
Molecular FormulaC20H29FN4O2S
Molecular Weight408.54 g/mol
Exact Mass408.20
IUPAC Name1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)piperazine
SMILESCC(C)n1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C(C)(C)C)n1
InChIInChI=1S/C20H29FN4O2S/c1-15(2)25-14-18(19(22-25)20(3,4)5)28(26,27)24-12-10-23(11-13-24)17-8-6-16(21)7-9-17/h6-9,14-15H,10-13H2,1-5H3
InChIKeyHPDSLKNLDLKCJR-UHFFFAOYSA-N
XLogP3.41
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)piperazine (CID 42283768) is 1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)piperazine is CC(C)n1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C(C)(C)C)n1.
What is the InChIKey of 1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)piperazine?
The InChIKey is HPDSLKNLDLKCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O2S/c1-15(2)25-14-18(19(22-25)20(3,4)5)28(26,27)24-12-10-23(11-13-24)17-8-6-16(21)7-9-17/h6-9,14-15H,10-13H2,1-5H3.
What are the key properties of 1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)piperazine?
1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)piperazine has a molecular weight of 408.54 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 42283768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).