[4-(2,2-dimethylpropyl)piperazin-1-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone

C20H27FN4O — CID 110629418

IUPAC[4-(2,2-dimethylpropyl)piperazin-1-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCN(CC(C)(C)C)CC2)nn1-c1ccccc1F
InChIInChI=1S/C20H27FN4O/c1-15-13-17(22-25(15)18-8-6-5-7-16(18)21)19(26)24-11-9-23(10-12-24)14-20(2,3)4/h5-8,13H,9-12,14H2,1-4H3
InChIKeyPPBIZKPJUYTNPR-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.12
Rot. Bonds3

About [4-(2,2-dimethylpropyl)piperazin-1-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone

[4-(2,2-dimethylpropyl)piperazin-1-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone (PubChem CID 110629418) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is [4-(2,2-dimethylpropyl)piperazin-1-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,2-dimethylpropyl)piperazin-1-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone
PubChem CID110629418
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name[4-(2,2-dimethylpropyl)piperazin-1-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCN(CC(C)(C)C)CC2)nn1-c1ccccc1F
InChIInChI=1S/C20H27FN4O/c1-15-13-17(22-25(15)18-8-6-5-7-16(18)21)19(26)24-11-9-23(10-12-24)14-20(2,3)4/h5-8,13H,9-12,14H2,1-4H3
InChIKeyPPBIZKPJUYTNPR-UHFFFAOYSA-N
XLogP3.12
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-fluorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxamide
CID 110676727
[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone
CID 167743293
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 35611354
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]methanone
CID 110373209
[5-amino-1-(2-fluorophenyl)pyrazol-3-yl]-(azepan-1-yl)methanone
CID 82188870
[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 110608561
3-[4-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 119423489
3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 35514756
[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 75387303
N-(3-acetamidopropyl)-1-(2-fluorophenyl)-5-methylpyrazole-3-carboxamide
CID 110630786
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[5-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]ethanone;hydrochloride
CID 45284437
(4-ethylpiperazin-1-yl)-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]methanone
CID 134023843

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylpropyl)piperazin-1-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone?
The IUPAC name of [4-(2,2-dimethylpropyl)piperazin-1-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone (CID 110629418) is [4-(2,2-dimethylpropyl)piperazin-1-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone.
What is the SMILES notation for [4-(2,2-dimethylpropyl)piperazin-1-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone?
The canonical SMILES for [4-(2,2-dimethylpropyl)piperazin-1-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone is Cc1cc(C(=O)N2CCN(CC(C)(C)C)CC2)nn1-c1ccccc1F.
What is the InChIKey of [4-(2,2-dimethylpropyl)piperazin-1-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone?
The InChIKey is PPBIZKPJUYTNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-15-13-17(22-25(15)18-8-6-5-7-16(18)21)19(26)24-11-9-23(10-12-24)14-20(2,3)4/h5-8,13H,9-12,14H2,1-4H3.
What are the key properties of [4-(2,2-dimethylpropyl)piperazin-1-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone?
[4-(2,2-dimethylpropyl)piperazin-1-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone has a molecular weight of 358.46 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylpropyl)piperazin-1-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 110629418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).