2-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone

C22H31FN4O — CID 143061623

IUPAC2-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone
SMILESCC(C)c1cc(C(C)C)n(CC(=O)N2CCN(C3=CC=CC(F)C=C3)CC2)n1
InChIInChI=1S/C22H31FN4O/c1-16(2)20-14-21(17(3)4)27(24-20)15-22(28)26-12-10-25(11-13-26)19-7-5-6-18(23)8-9-19/h5-9,14,16-18H,10-13,15H2,1-4H3
InChIKeyBASGZFPJZAWJQB-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.62
Rot. Bonds5

About 2-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone

2-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone (PubChem CID 143061623) has the molecular formula C22H31FN4O and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone
PubChem CID143061623
Molecular FormulaC22H31FN4O
Molecular Weight386.52 g/mol
Exact Mass386.25
IUPAC Name2-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone
SMILESCC(C)c1cc(C(C)C)n(CC(=O)N2CCN(C3=CC=CC(F)C=C3)CC2)n1
InChIInChI=1S/C22H31FN4O/c1-16(2)20-14-21(17(3)4)27(24-20)15-22(28)26-12-10-25(11-13-26)19-7-5-6-18(23)8-9-19/h5-9,14,16-18H,10-13,15H2,1-4H3
InChIKeyBASGZFPJZAWJQB-UHFFFAOYSA-N
XLogP3.62
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone (CID 143061623) is 2-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone is CC(C)c1cc(C(C)C)n(CC(=O)N2CCN(C3=CC=CC(F)C=C3)CC2)n1.
What is the InChIKey of 2-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone?
The InChIKey is BASGZFPJZAWJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O/c1-16(2)20-14-21(17(3)4)27(24-20)15-22(28)26-12-10-25(11-13-26)19-7-5-6-18(23)8-9-19/h5-9,14,16-18H,10-13,15H2,1-4H3.
What are the key properties of 2-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone?
2-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone has a molecular weight of 386.52 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 143061623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).