3-(3,5-dimethylpyrazol-1-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride

C19H27Cl2FN4O — CID 120736457

IUPAC3-(3,5-dimethylpyrazol-1-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCc1cc(C)n(C(C)CC(=O)N2CCNCC2c2cccc(F)c2)n1.Cl.Cl
InChIInChI=1S/C19H25FN4O.2ClH/c1-13-9-14(2)24(22-13)15(3)10-19(25)23-8-7-21-12-18(23)16-5-4-6-17(20)11-16;;/h4-6,9,11,15,18,21H,7-8,10,12H2,1-3H3;2*1H
InChIKeyRPCUVMYMLGJZDP-UHFFFAOYSA-N
MW417.36 g/mol
LogP3.61
Rot. Bonds4

About 3-(3,5-dimethylpyrazol-1-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride

3-(3,5-dimethylpyrazol-1-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 120736457) has the molecular formula C19H27Cl2FN4O and a molecular weight of 417.36 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID120736457
Molecular FormulaC19H27Cl2FN4O
Molecular Weight417.36 g/mol
Exact Mass416.15
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCc1cc(C)n(C(C)CC(=O)N2CCNCC2c2cccc(F)c2)n1.Cl.Cl
InChIInChI=1S/C19H25FN4O.2ClH/c1-13-9-14(2)24(22-13)15(3)10-19(25)23-8-7-21-12-18(23)16-5-4-6-17(20)11-16;;/h4-6,9,11,15,18,21H,7-8,10,12H2,1-3H3;2*1H
InChIKeyRPCUVMYMLGJZDP-UHFFFAOYSA-N
XLogP3.61
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-1-[2-(3-fluorophenyl)piperazin-1-yl]pentan-1-one
CID 120736504
3-(2-fluorophenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 120736221
4-(3-fluorophenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 120736192
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120737988
N,N-diethyl-2-[2-(3-fluorophenyl)piperazin-1-yl]-2-oxoethanesulfonamide;hydrochloride
CID 120737225
(2,5-dimethylpyrazol-3-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120736000
1-[2-(3-fluorophenyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one
CID 120737290
1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride
CID 120736855
2-(3-fluorophenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120735900
N-[2-[2-(3-fluorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide;hydrochloride
CID 120737437
4,4,4-trifluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 120736228
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)propan-1-one;hydrochloride
CID 120737193

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride (CID 120736457) is 3-(3,5-dimethylpyrazol-1-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride is Cc1cc(C)n(C(C)CC(=O)N2CCNCC2c2cccc(F)c2)n1.Cl.Cl.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is RPCUVMYMLGJZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O.2ClH/c1-13-9-14(2)24(22-13)15(3)10-19(25)23-8-7-21-12-18(23)16-5-4-6-17(20)11-16;;/h4-6,9,11,15,18,21H,7-8,10,12H2,1-3H3;2*1H.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride?
3-(3,5-dimethylpyrazol-1-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 417.36 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 120736457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).