[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

C24H24ClFN4O3 — CID 46623746

IUPAC[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OC(C)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H24ClFN4O3/c1-16-21(22(25)30(27-16)20-10-8-18(26)9-11-20)24(32)33-17(2)23(31)29-14-12-28(13-15-29)19-6-4-3-5-7-19/h3-11,17H,12-15H2,1-2H3
InChIKeyXHADLQGVLZBPJE-UHFFFAOYSA-N
MW470.93 g/mol
LogP3.87
Rot. Bonds5

About [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (PubChem CID 46623746) has the molecular formula C24H24ClFN4O3 and a molecular weight of 470.93 g/mol. Its IUPAC name is [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
PubChem CID46623746
Molecular FormulaC24H24ClFN4O3
Molecular Weight470.93 g/mol
Exact Mass470.15
IUPAC Name[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OC(C)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H24ClFN4O3/c1-16-21(22(25)30(27-16)20-10-8-18(26)9-11-20)24(32)33-17(2)23(31)29-14-12-28(13-15-29)19-6-4-3-5-7-19/h3-11,17H,12-15H2,1-2H3
InChIKeyXHADLQGVLZBPJE-UHFFFAOYSA-N
XLogP3.87
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576178
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 42976931
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7690988
(5-chloro-1,3-dimethylpyrazol-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 18282259
[4-(benzenesulfonyl)piperazin-1-yl]-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone
CID 27509662
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 18098975
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 46796371
1-(1H-pyrazol-5-yl)ethyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 51129185
(4-benzylsulfonylpiperazin-1-yl)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone
CID 27757260
(2S)-2-(3-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 1290925
[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 3-methylfuran-2-carboxylate
CID 25340897
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
CID 18100995

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The IUPAC name of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (CID 46623746) is [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OC(C)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The InChIKey is XHADLQGVLZBPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O3/c1-16-21(22(25)30(27-16)20-10-8-18(26)9-11-20)24(32)33-17(2)23(31)29-14-12-28(13-15-29)19-6-4-3-5-7-19/h3-11,17H,12-15H2,1-2H3.
What are the key properties of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate has a molecular weight of 470.93 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 46623746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).