2-[2-[(3R)-2-benzoyl-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone

C28H27N3O3 — CID 100706177

IUPAC2-[2-[(3R)-2-benzoyl-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccccc1[C@H]1CC(c2ccccc2)=NN1C(=O)c1ccccc1)N1CCCC1
InChIInChI=1S/C28H27N3O3/c32-27(30-17-9-10-18-30)20-34-26-16-8-7-15-23(26)25-19-24(21-11-3-1-4-12-21)29-31(25)28(33)22-13-5-2-6-14-22/h1-8,11-16,25H,9-10,17-20H2/t25-/m1/s1
InChIKeyDNADAGRPNKHFLT-RUZDIDTESA-N
MW453.54 g/mol
LogP4.68
Rot. Bonds6

About 2-[2-[(3R)-2-benzoyl-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone

2-[2-[(3R)-2-benzoyl-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 100706177) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[2-[(3R)-2-benzoyl-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[(3R)-2-benzoyl-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID100706177
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name2-[2-[(3R)-2-benzoyl-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccccc1[C@H]1CC(c2ccccc2)=NN1C(=O)c1ccccc1)N1CCCC1
InChIInChI=1S/C28H27N3O3/c32-27(30-17-9-10-18-30)20-34-26-16-8-7-15-23(26)25-19-24(21-11-3-1-4-12-21)29-31(25)28(33)22-13-5-2-6-14-22/h1-8,11-16,25H,9-10,17-20H2/t25-/m1/s1
InChIKeyDNADAGRPNKHFLT-RUZDIDTESA-N
XLogP4.68
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3R)-2-benzoyl-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]acetohydrazide
CID 41130391
ethyl 2-[2-[(3S)-2-benzoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate
CID 40958188
ethyl 2-[2-[(3R)-2-(furan-2-carbonyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]acetate
CID 7172802
ethyl 2-[2-[2-(furan-2-carbonyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]acetate
CID 2973260
2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 124726487
2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-piperidin-1-ylethanone
CID 124888686
N-[3-[(3R)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 42150328
N-[3-[(3S)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 42150327
1-[(3S)-3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93228432
ethyl 2-[2-[(3R)-5-(4-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]acetate
CID 41092635
1-[(3S)-5-(4-bromophenyl)-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96534001
[(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 57392485

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-2-benzoyl-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-[(3R)-2-benzoyl-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 100706177) is 2-[2-[(3R)-2-benzoyl-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-[(3R)-2-benzoyl-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-[(3R)-2-benzoyl-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone is O=C(COc1ccccc1[C@H]1CC(c2ccccc2)=NN1C(=O)c1ccccc1)N1CCCC1.
What is the InChIKey of 2-[2-[(3R)-2-benzoyl-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is DNADAGRPNKHFLT-RUZDIDTESA-N. The full InChI is InChI=1S/C28H27N3O3/c32-27(30-17-9-10-18-30)20-34-26-16-8-7-15-23(26)25-19-24(21-11-3-1-4-12-21)29-31(25)28(33)22-13-5-2-6-14-22/h1-8,11-16,25H,9-10,17-20H2/t25-/m1/s1.
What are the key properties of 2-[2-[(3R)-2-benzoyl-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[2-[(3R)-2-benzoyl-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 453.54 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-2-benzoyl-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 100706177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).