2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrazol-1-ylethanone;methane;1H-pyrazole

C31H39ClF2N8O2 — CID 159960431

IUPAC2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrazol-1-ylethanone;methane;1H-pyrazole
SMILESC.O=C(CCl)N1CCN(c2ccc(F)cc2)CC1.O=C(Cn1cccn1)N1CCN(c2ccc(F)cc2)CC1.c1cn[nH]c1
InChIInChI=1S/C15H17FN4O.C12H14ClFN2O.C3H4N2.CH4/c16-13-2-4-14(5-3-13)18-8-10-19(11-9-18)15(21)12-20-7-1-6-17-20;13-9-12(17)16-7-5-15(6-8-16)11-3-1-10(14)2-4-11;1-2-4-5-3-1;/h1-7H,8-12H2;1-4H,5-9H2;1-3H,(H,4,5);1H4
InChIKeyODGGKESWXYBWNP-UHFFFAOYSA-N
MW629.16 g/mol
LogP4.13
Rot. Bonds5

About 2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrazol-1-ylethanone;methane;1H-pyrazole

2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrazol-1-ylethanone;methane;1H-pyrazole (PubChem CID 159960431) has the molecular formula C31H39ClF2N8O2 and a molecular weight of 629.16 g/mol. Its IUPAC name is 2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrazol-1-ylethanone;methane;1H-pyrazole.

Molecular Properties

Compound Name2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrazol-1-ylethanone;methane;1H-pyrazole
PubChem CID159960431
Molecular FormulaC31H39ClF2N8O2
Molecular Weight629.16 g/mol
Exact Mass628.29
IUPAC Name2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrazol-1-ylethanone;methane;1H-pyrazole
SMILESC.O=C(CCl)N1CCN(c2ccc(F)cc2)CC1.O=C(Cn1cccn1)N1CCN(c2ccc(F)cc2)CC1.c1cn[nH]c1
InChIInChI=1S/C15H17FN4O.C12H14ClFN2O.C3H4N2.CH4/c16-13-2-4-14(5-3-13)18-8-10-19(11-9-18)15(21)12-20-7-1-6-17-20;13-9-12(17)16-7-5-15(6-8-16)11-3-1-10(14)2-4-11;1-2-4-5-3-1;/h1-7H,8-12H2;1-4H,5-9H2;1-3H,(H,4,5);1H4
InChIKeyODGGKESWXYBWNP-UHFFFAOYSA-N
XLogP4.13
TPSA93.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.16
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;5-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 158582450
2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone;4-(trifluoromethyl)-1H-pyrazole
CID 162184665
2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrazol-1-ylethanone;1H-pyrazole
CID 161372752

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrazol-1-ylethanone;methane;1H-pyrazole?
The IUPAC name of 2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrazol-1-ylethanone;methane;1H-pyrazole (CID 159960431) is 2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrazol-1-ylethanone;methane;1H-pyrazole.
What is the SMILES notation for 2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrazol-1-ylethanone;methane;1H-pyrazole?
The canonical SMILES for 2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrazol-1-ylethanone;methane;1H-pyrazole is C.O=C(CCl)N1CCN(c2ccc(F)cc2)CC1.O=C(Cn1cccn1)N1CCN(c2ccc(F)cc2)CC1.c1cn[nH]c1.
What is the InChIKey of 2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrazol-1-ylethanone;methane;1H-pyrazole?
The InChIKey is ODGGKESWXYBWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O.C12H14ClFN2O.C3H4N2.CH4/c16-13-2-4-14(5-3-13)18-8-10-19(11-9-18)15(21)12-20-7-1-6-17-20;13-9-12(17)16-7-5-15(6-8-16)11-3-1-10(14)2-4-11;1-2-4-5-3-1;/h1-7H,8-12H2;1-4H,5-9H2;1-3H,(H,4,5);1H4.
What are the key properties of 2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrazol-1-ylethanone;methane;1H-pyrazole?
2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrazol-1-ylethanone;methane;1H-pyrazole has a molecular weight of 629.16 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrazol-1-ylethanone;methane;1H-pyrazole is sourced from PubChem (CID 159960431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).