2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxy-1-methylpyrimidin-1-ium-4-yl)piperazin-1-yl]ethanone

C28H30FN6O3+ — CID 123938163

IUPAC2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxy-1-methylpyrimidin-1-ium-4-yl)piperazin-1-yl]ethanone
SMILESCOc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCN(c4cc(OC)[n+](C)cn4)CC3)n2)ccc1F
InChIInChI=1S/C28H30FN6O3/c1-32-19-30-26(17-28(32)38-3)33-11-13-34(14-12-33)27(36)18-35-24(20-7-5-4-6-8-20)16-23(31-35)21-9-10-22(29)25(15-21)37-2/h4-10,15-17,19H,11-14,18H2,1-3H3/q+1
InChIKeyREOKUFDJCRUDHO-UHFFFAOYSA-N
MW517.59 g/mol
LogP2.94
Rot. Bonds7

About 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxy-1-methylpyrimidin-1-ium-4-yl)piperazin-1-yl]ethanone

2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxy-1-methylpyrimidin-1-ium-4-yl)piperazin-1-yl]ethanone (PubChem CID 123938163) has the molecular formula C28H30FN6O3+ and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxy-1-methylpyrimidin-1-ium-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxy-1-methylpyrimidin-1-ium-4-yl)piperazin-1-yl]ethanone
PubChem CID123938163
Molecular FormulaC28H30FN6O3+
Molecular Weight517.59 g/mol
Exact Mass517.24
IUPAC Name2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxy-1-methylpyrimidin-1-ium-4-yl)piperazin-1-yl]ethanone
SMILESCOc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCN(c4cc(OC)[n+](C)cn4)CC3)n2)ccc1F
InChIInChI=1S/C28H30FN6O3/c1-32-19-30-26(17-28(32)38-3)33-11-13-34(14-12-33)27(36)18-35-24(20-7-5-4-6-8-20)16-23(31-35)21-9-10-22(29)25(15-21)37-2/h4-10,15-17,19H,11-14,18H2,1-3H3/q+1
InChIKeyREOKUFDJCRUDHO-UHFFFAOYSA-N
XLogP2.94
TPSA76.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(2-fluoro-3-methoxyphenyl)pyrimidin-4-yl]acetamide
CID 25138076
1-{4-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidino}-2-(dimethylamino)-1-ethanone
CID 22347329
2-[4-(3-Methoxy-4-methylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71573458
Chmfl-flt3-122
CID 121513893
1-[4-[5-[4-Amino-3-(2,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
CID 166630682
1-[4-[5-[4-Amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
CID 166634293
2-Acetylamino-N-[1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-piperidin-4-yl]-3-(3-methoxy-phenyl)-propionamide
CID 3232425
(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 5636860
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-pyrimidin-4-ylethanamine
CID 16187255
N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methyl-1-pyrimidin-4-ylethanamine
CID 16192321
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(3-(1-methylpiperidin-4-yloxy)phenyl)pyrimidin-4-yl)acetamide
CID 44589944
4-[6-[3-(3-Methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]morpholine
CID 118706420

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxy-1-methylpyrimidin-1-ium-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxy-1-methylpyrimidin-1-ium-4-yl)piperazin-1-yl]ethanone (CID 123938163) is 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxy-1-methylpyrimidin-1-ium-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxy-1-methylpyrimidin-1-ium-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxy-1-methylpyrimidin-1-ium-4-yl)piperazin-1-yl]ethanone is COc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCN(c4cc(OC)[n+](C)cn4)CC3)n2)ccc1F.
What is the InChIKey of 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxy-1-methylpyrimidin-1-ium-4-yl)piperazin-1-yl]ethanone?
The InChIKey is REOKUFDJCRUDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN6O3/c1-32-19-30-26(17-28(32)38-3)33-11-13-34(14-12-33)27(36)18-35-24(20-7-5-4-6-8-20)16-23(31-35)21-9-10-22(29)25(15-21)37-2/h4-10,15-17,19H,11-14,18H2,1-3H3/q+1.
What are the key properties of 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxy-1-methylpyrimidin-1-ium-4-yl)piperazin-1-yl]ethanone?
2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxy-1-methylpyrimidin-1-ium-4-yl)piperazin-1-yl]ethanone has a molecular weight of 517.59 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxy-1-methylpyrimidin-1-ium-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 123938163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).