[(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone

C26H26N2O2 — CID 164685632

IUPAC[(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone
SMILESCOc1ccc([C@H]2[C@H](C(=O)c3ccccc3)[C@@H](c3ccccc3)N3CCCN23)cc1
InChIInChI=1S/C26H26N2O2/c1-30-22-15-13-20(14-16-22)25-23(26(29)21-11-6-3-7-12-21)24(19-9-4-2-5-10-19)27-17-8-18-28(25)27/h2-7,9-16,23-25H,8,17-18H2,1H3/t23-,24-,25+/m1/s1
InChIKeyWFNCZSATYNAVBL-SDHSZQHLSA-N
MW398.51 g/mol
LogP4.91
Rot. Bonds5

About [(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone

[(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone (PubChem CID 164685632) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is [(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone.

Molecular Properties

Compound Name[(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone
PubChem CID164685632
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name[(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone
SMILESCOc1ccc([C@H]2[C@H](C(=O)c3ccccc3)[C@@H](c3ccccc3)N3CCCN23)cc1
InChIInChI=1S/C26H26N2O2/c1-30-22-15-13-20(14-16-22)25-23(26(29)21-11-6-3-7-12-21)24(19-9-4-2-5-10-19)27-17-8-18-28(25)27/h2-7,9-16,23-25H,8,17-18H2,1H3/t23-,24-,25+/m1/s1
InChIKeyWFNCZSATYNAVBL-SDHSZQHLSA-N
XLogP4.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
(4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone
CID 6562474
4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 23932091
1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 23903316
[(2R,3S)-2-(4-methoxyphenyl)-1-pentylpyrrolidin-3-yl]-phenylmethanone
CID 101197737
3-benzoyl-1-(4-methoxyphenyl)piperidin-2-one
CID 166437081
4-benzoyl-5-(4-methoxyphenyl)-1,3-dioxolan-2-one
CID 152983989
(4R,5R)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 126963434
[(4R,5R)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone
CID 7371850
[(4R,5R)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 12504152
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
[(1S,2S,6S)-2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methoxymethyl]cyclohex-3-en-1-yl]-phenylmethanone
CID 177413376

Frequently Asked Questions

What is the IUPAC name of [(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone?
The IUPAC name of [(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone (CID 164685632) is [(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone.
What is the SMILES notation for [(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone?
The canonical SMILES for [(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone is COc1ccc([C@H]2[C@H](C(=O)c3ccccc3)[C@@H](c3ccccc3)N3CCCN23)cc1.
What is the InChIKey of [(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone?
The InChIKey is WFNCZSATYNAVBL-SDHSZQHLSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-30-22-15-13-20(14-16-22)25-23(26(29)21-11-6-3-7-12-21)24(19-9-4-2-5-10-19)27-17-8-18-28(25)27/h2-7,9-16,23-25H,8,17-18H2,1H3/t23-,24-,25+/m1/s1.
What are the key properties of [(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone?
[(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone has a molecular weight of 398.51 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone is sourced from PubChem (CID 164685632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).