methyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate

C26H30F2N4O3 — CID 68896352

IUPACmethyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCC[C@]2(c3ccccc3)CC(c3cc(F)ccc3F)=NN2C(C)=O)CC1
InChIInChI=1S/C26H30F2N4O3/c1-19(33)32-26(20-7-4-3-5-8-20,18-24(29-32)22-17-21(27)9-10-23(22)28)11-6-12-30-13-15-31(16-14-30)25(34)35-2/h3-5,7-10,17H,6,11-16,18H2,1-2H3/t26-/m1/s1
InChIKeySGVGTVDBVGWHLY-AREMUKBSSA-N
MW484.55 g/mol
LogP3.98
Rot. Bonds6

About methyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate

methyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate (PubChem CID 68896352) has the molecular formula C26H30F2N4O3 and a molecular weight of 484.55 g/mol. Its IUPAC name is methyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate
PubChem CID68896352
Molecular FormulaC26H30F2N4O3
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC Namemethyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCC[C@]2(c3ccccc3)CC(c3cc(F)ccc3F)=NN2C(C)=O)CC1
InChIInChI=1S/C26H30F2N4O3/c1-19(33)32-26(20-7-4-3-5-8-20,18-24(29-32)22-17-21(27)9-10-23(22)28)11-6-12-30-13-15-31(16-14-30)25(34)35-2/h3-5,7-10,17H,6,11-16,18H2,1-2H3/t26-/m1/s1
InChIKeySGVGTVDBVGWHLY-AREMUKBSSA-N
XLogP3.98
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-[4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazin-1-yl]-2-methylpropan-1-one
CID 11511616
1-[(5S)-3-(2,5-difluorophenyl)-5-phenyl-5-(3-thiomorpholin-4-ylpropyl)-4H-pyrazol-1-yl]ethanone
CID 68893890
1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 11604316
4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]-1-methylpiperazin-2-one
CID 11705148
1-[(5R)-3-(2,5-difluorophenyl)-5-[3-(3,3-dimethoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 68895289
1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 11576125
1-[(5S)-5-[(3S)-3-amino-4-fluorobutyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 11959981
[5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-pyrrolidin-1-ylmethanone
CID 24901511
1-[(5R)-5-(3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 70946459
5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide
CID 24901510
2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]ethyl dihydrogen phosphate
CID 11640360
1-[4-[3-(2-acetyl-8-fluoro-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3-yl)propyl]piperazin-1-yl]ethanone
CID 11554748

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate (CID 68896352) is methyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate is COC(=O)N1CCN(CCC[C@]2(c3ccccc3)CC(c3cc(F)ccc3F)=NN2C(C)=O)CC1.
What is the InChIKey of methyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate?
The InChIKey is SGVGTVDBVGWHLY-AREMUKBSSA-N. The full InChI is InChI=1S/C26H30F2N4O3/c1-19(33)32-26(20-7-4-3-5-8-20,18-24(29-32)22-17-21(27)9-10-23(22)28)11-6-12-30-13-15-31(16-14-30)25(34)35-2/h3-5,7-10,17H,6,11-16,18H2,1-2H3/t26-/m1/s1.
What are the key properties of methyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate?
methyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate has a molecular weight of 484.55 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 68896352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).