1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2-fluorophenyl)piperazine

C24H31FN4S — CID 25064648

IUPAC1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2-fluorophenyl)piperazine
SMILESCC(C)(C)n1nc(CCCN2CCN(c3ccccc3F)CC2)cc1-c1cccs1
InChIInChI=1S/C24H31FN4S/c1-24(2,3)29-22(23-11-7-17-30-23)18-19(26-29)8-6-12-27-13-15-28(16-14-27)21-10-5-4-9-20(21)25/h4-5,7,9-11,17-18H,6,8,12-16H2,1-3H3
InChIKeyTVFFJYOCHNZEMY-UHFFFAOYSA-N
MW426.61 g/mol
LogP5.26
Rot. Bonds6

About 1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2-fluorophenyl)piperazine

1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2-fluorophenyl)piperazine (PubChem CID 25064648) has the molecular formula C24H31FN4S and a molecular weight of 426.61 g/mol. Its IUPAC name is 1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2-fluorophenyl)piperazine
PubChem CID25064648
Molecular FormulaC24H31FN4S
Molecular Weight426.61 g/mol
Exact Mass426.23
IUPAC Name1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2-fluorophenyl)piperazine
SMILESCC(C)(C)n1nc(CCCN2CCN(c3ccccc3F)CC2)cc1-c1cccs1
InChIInChI=1S/C24H31FN4S/c1-24(2,3)29-22(23-11-7-17-30-23)18-19(26-29)8-6-12-27-13-15-28(16-14-27)21-10-5-4-9-20(21)25/h4-5,7,9-11,17-18H,6,8,12-16H2,1-3H3
InChIKeyTVFFJYOCHNZEMY-UHFFFAOYSA-N
XLogP5.26
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2-fluorophenyl)piperazine?
The IUPAC name of 1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2-fluorophenyl)piperazine (CID 25064648) is 1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2-fluorophenyl)piperazine.
What is the SMILES notation for 1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2-fluorophenyl)piperazine?
The canonical SMILES for 1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2-fluorophenyl)piperazine is CC(C)(C)n1nc(CCCN2CCN(c3ccccc3F)CC2)cc1-c1cccs1.
What is the InChIKey of 1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2-fluorophenyl)piperazine?
The InChIKey is TVFFJYOCHNZEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4S/c1-24(2,3)29-22(23-11-7-17-30-23)18-19(26-29)8-6-12-27-13-15-28(16-14-27)21-10-5-4-9-20(21)25/h4-5,7,9-11,17-18H,6,8,12-16H2,1-3H3.
What are the key properties of 1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2-fluorophenyl)piperazine?
1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2-fluorophenyl)piperazine has a molecular weight of 426.61 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2-fluorophenyl)piperazine is sourced from PubChem (CID 25064648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).