1-[(5R)-5-(3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone

C20H20F3N3O — CID 70946459

IUPAC1-[(5R)-5-(3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CC(F)CN)c1ccccc1
InChIInChI=1S/C20H20F3N3O/c1-13(27)26-20(10-16(22)12-24,14-5-3-2-4-6-14)11-19(25-26)17-9-15(21)7-8-18(17)23/h2-9,16H,10-12,24H2,1H3/t16?,20-/m0/s1
InChIKeyMPIJRCIMCCBJAN-FZCLLLDFSA-N
MW375.39 g/mol
LogP3.50
Rot. Bonds5

About 1-[(5R)-5-(3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone

1-[(5R)-5-(3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone (PubChem CID 70946459) has the molecular formula C20H20F3N3O and a molecular weight of 375.39 g/mol. Its IUPAC name is 1-[(5R)-5-(3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(5R)-5-(3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone
PubChem CID70946459
Molecular FormulaC20H20F3N3O
Molecular Weight375.39 g/mol
Exact Mass375.16
IUPAC Name1-[(5R)-5-(3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CC(F)CN)c1ccccc1
InChIInChI=1S/C20H20F3N3O/c1-13(27)26-20(10-16(22)12-24,14-5-3-2-4-6-14)11-19(25-26)17-9-15(21)7-8-18(17)23/h2-9,16H,10-12,24H2,1H3/t16?,20-/m0/s1
InChIKeyMPIJRCIMCCBJAN-FZCLLLDFSA-N
XLogP3.50
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-(3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(5R)-5-(3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone (CID 70946459) is 1-[(5R)-5-(3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(5R)-5-(3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(5R)-5-(3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone is CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CC(F)CN)c1ccccc1.
What is the InChIKey of 1-[(5R)-5-(3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone?
The InChIKey is MPIJRCIMCCBJAN-FZCLLLDFSA-N. The full InChI is InChI=1S/C20H20F3N3O/c1-13(27)26-20(10-16(22)12-24,14-5-3-2-4-6-14)11-19(25-26)17-9-15(21)7-8-18(17)23/h2-9,16H,10-12,24H2,1H3/t16?,20-/m0/s1.
What are the key properties of 1-[(5R)-5-(3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone?
1-[(5R)-5-(3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone has a molecular weight of 375.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-(3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 70946459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).