2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride

C22H24ClFN4O — CID 119577796

IUPAC2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCC1CN(C(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)CCN1.Cl
InChIInChI=1S/C22H23FN4O.ClH/c1-16-14-26(12-11-24-16)21(28)13-18-15-27(20-5-3-2-4-6-20)25-22(18)17-7-9-19(23)10-8-17;/h2-10,15-16,24H,11-14H2,1H3;1H
InChIKeyQOGKIJXOKLVOKR-UHFFFAOYSA-N
MW414.91 g/mol
LogP3.46
Rot. Bonds4

About 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride

2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride (PubChem CID 119577796) has the molecular formula C22H24ClFN4O and a molecular weight of 414.91 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
PubChem CID119577796
Molecular FormulaC22H24ClFN4O
Molecular Weight414.91 g/mol
Exact Mass414.16
IUPAC Name2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCC1CN(C(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)CCN1.Cl
InChIInChI=1S/C22H23FN4O.ClH/c1-16-14-26(12-11-24-16)21(28)13-18-15-27(20-5-3-2-4-6-20)25-22(18)17-7-9-19(23)10-8-17;/h2-10,15-16,24H,11-14H2,1H3;1H
InChIKeyQOGKIJXOKLVOKR-UHFFFAOYSA-N
XLogP3.46
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-hydroxy-1-phenylpyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576249
2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 170456788
1-(3-hydroxypiperidin-1-yl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone
CID 78824612
2-(2-chlorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 65449559
1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylpyrrolidin-3-amine
CID 120909299
2-(cyclopropylmethylamino)-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide;hydrochloride
CID 119694555
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(2-methylpropanoyl)piperidine-3-carboxamide
CID 43048851
N-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 42889854
2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 119461433
[(3R)-3-methylpiperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 81426790
2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride
CID 176516377
N-(3-amino-2,2-dimethylpropyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methylacetamide;hydrochloride
CID 119653996

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride (CID 119577796) is 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride is CC1CN(C(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)CCN1.Cl.
What is the InChIKey of 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride?
The InChIKey is QOGKIJXOKLVOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O.ClH/c1-16-14-26(12-11-24-16)21(28)13-18-15-27(20-5-3-2-4-6-20)25-22(18)17-7-9-19(23)10-8-17;/h2-10,15-16,24H,11-14H2,1H3;1H.
What are the key properties of 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride?
2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride has a molecular weight of 414.91 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 119577796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).