3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one

C22H31FN4O — CID 120736336

IUPAC3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C22H31FN4O/c1-15(2)14-27-17(4)20(16(3)25-27)8-9-22(28)26-11-10-24-13-21(26)18-6-5-7-19(23)12-18/h5-7,12,15,21,24H,8-11,13-14H2,1-4H3
InChIKeyIEUPGNIOWABGDP-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.40
Rot. Bonds6

About 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 120736336) has the molecular formula C22H31FN4O and a molecular weight of 386.52 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one
PubChem CID120736336
Molecular FormulaC22H31FN4O
Molecular Weight386.52 g/mol
Exact Mass386.25
IUPAC Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C22H31FN4O/c1-15(2)14-27-17(4)20(16(3)25-27)8-9-22(28)26-11-10-24-13-21(26)18-6-5-7-19(23)12-18/h5-7,12,15,21,24H,8-11,13-14H2,1-4H3
InChIKeyIEUPGNIOWABGDP-UHFFFAOYSA-N
XLogP3.40
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120741664
1-[2-(3-fluorophenyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one
CID 120737290
1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 120737020
N-[2-[2-(3-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylpentanamide
CID 120736914
5-[2-(3-fluorophenyl)piperazin-1-yl]-5-oxo-N-propan-2-ylpentanamide
CID 120737953
3-(3,5-dimethylpyrazol-1-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 120736457
3-ethyl-1-[2-(3-fluorophenyl)piperazin-1-yl]pentan-1-one
CID 120736504
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 120737146
1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 120736748
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one
CID 120735949
4-(3-fluorophenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 120736192
2-ethylsulfonyl-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120736236

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one (CID 120736336) is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one is Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCNCC1c1cccc(F)c1.
What is the InChIKey of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is IEUPGNIOWABGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O/c1-15(2)14-27-17(4)20(16(3)25-27)8-9-22(28)26-11-10-24-13-21(26)18-6-5-7-19(23)12-18/h5-7,12,15,21,24H,8-11,13-14H2,1-4H3.
What are the key properties of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one?
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 386.52 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 120736336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).