1-[4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one

C20H26FN3O — CID 53149285

IUPAC1-[4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(c2cnn(-c3ccc(F)cc3)c2)CC1
InChIInChI=1S/C20H26FN3O/c1-20(2,3)12-19(25)23-10-8-15(9-11-23)16-13-22-24(14-16)18-6-4-17(21)5-7-18/h4-7,13-15H,8-12H2,1-3H3
InChIKeyVOFZYUKOIVBFBY-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.15
Rot. Bonds3

About 1-[4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 53149285) has the molecular formula C20H26FN3O and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID53149285
Molecular FormulaC20H26FN3O
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name1-[4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(c2cnn(-c3ccc(F)cc3)c2)CC1
InChIInChI=1S/C20H26FN3O/c1-20(2,3)12-19(25)23-10-8-15(9-11-23)16-13-22-24(14-16)18-6-4-17(21)5-7-18/h4-7,13-15H,8-12H2,1-3H3
InChIKeyVOFZYUKOIVBFBY-UHFFFAOYSA-N
XLogP4.15
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 53149285) is 1-[4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCC(c2cnn(-c3ccc(F)cc3)c2)CC1.
What is the InChIKey of 1-[4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is VOFZYUKOIVBFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O/c1-20(2,3)12-19(25)23-10-8-15(9-11-23)16-13-22-24(14-16)18-6-4-17(21)5-7-18/h4-7,13-15H,8-12H2,1-3H3.
What are the key properties of 1-[4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 343.45 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 53149285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).