ethyl (1R,2R,7S)-2-benzamido-7-(3-fluorophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate

C28H24FN3O4 — CID 44603707

IUPACethyl (1R,2R,7S)-2-benzamido-7-(3-fluorophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCCOC(=O)C1=CN2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1cccc(F)c1
InChIInChI=1S/C28H24FN3O4/c1-2-36-28(35)22-17-31-27(34)23(30-26(33)19-12-7-4-8-13-19)25(18-10-5-3-6-11-18)32(31)24(22)20-14-9-15-21(29)16-20/h3-17,23-25H,2H2,1H3,(H,30,33)/t23-,24+,25-/m1/s1
InChIKeyZCLAICNTZLNCOZ-DSNGMDLFSA-N
MW485.52 g/mol
LogP3.93
Rot. Bonds6

About ethyl (1R,2R,7S)-2-benzamido-7-(3-fluorophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate

ethyl (1R,2R,7S)-2-benzamido-7-(3-fluorophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (PubChem CID 44603707) has the molecular formula C28H24FN3O4 and a molecular weight of 485.52 g/mol. Its IUPAC name is ethyl (1R,2R,7S)-2-benzamido-7-(3-fluorophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,7S)-2-benzamido-7-(3-fluorophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
PubChem CID44603707
Molecular FormulaC28H24FN3O4
Molecular Weight485.52 g/mol
Exact Mass485.18
IUPAC Nameethyl (1R,2R,7S)-2-benzamido-7-(3-fluorophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCCOC(=O)C1=CN2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1cccc(F)c1
InChIInChI=1S/C28H24FN3O4/c1-2-36-28(35)22-17-31-27(34)23(30-26(33)19-12-7-4-8-13-19)25(18-10-5-3-6-11-18)32(31)24(22)20-14-9-15-21(29)16-20/h3-17,23-25H,2H2,1H3,(H,30,33)/t23-,24+,25-/m1/s1
InChIKeyZCLAICNTZLNCOZ-DSNGMDLFSA-N
XLogP3.93
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-2-phenylethyl] acetate
CID 44572438
[(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate
CID 5321123
Benzyl 2-benzyl-3-[(4-fluorobenzoyl)amino]-4-oxopyrrolidine-1-carboxylate
CID 140307431
[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propyl] acetate
CID 156694998
[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propyl] acetate
CID 156695000
[(2S)-2-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propyl] acetate
CID 156695003
[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propyl] acetate
CID 156695005
[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropyl] acetate
CID 156695008
[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate
CID 156695010
[(2S)-2-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropyl] acetate
CID 156695011
[2-[[2-[(4-Fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate
CID 175099970
dimethyl (1R,2R,7S)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 10529732

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,7S)-2-benzamido-7-(3-fluorophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The IUPAC name of ethyl (1R,2R,7S)-2-benzamido-7-(3-fluorophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (CID 44603707) is ethyl (1R,2R,7S)-2-benzamido-7-(3-fluorophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.
What is the SMILES notation for ethyl (1R,2R,7S)-2-benzamido-7-(3-fluorophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The canonical SMILES for ethyl (1R,2R,7S)-2-benzamido-7-(3-fluorophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is CCOC(=O)C1=CN2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1cccc(F)c1.
What is the InChIKey of ethyl (1R,2R,7S)-2-benzamido-7-(3-fluorophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The InChIKey is ZCLAICNTZLNCOZ-DSNGMDLFSA-N. The full InChI is InChI=1S/C28H24FN3O4/c1-2-36-28(35)22-17-31-27(34)23(30-26(33)19-12-7-4-8-13-19)25(18-10-5-3-6-11-18)32(31)24(22)20-14-9-15-21(29)16-20/h3-17,23-25H,2H2,1H3,(H,30,33)/t23-,24+,25-/m1/s1.
What are the key properties of ethyl (1R,2R,7S)-2-benzamido-7-(3-fluorophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
ethyl (1R,2R,7S)-2-benzamido-7-(3-fluorophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate has a molecular weight of 485.52 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,7S)-2-benzamido-7-(3-fluorophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is sourced from PubChem (CID 44603707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).