(1S,2R,6S,7R)-4-[4-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C27H25N3O3 — CID 137346341

IUPAC(1S,2R,6S,7R)-4-[4-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(=O)N1N=C(c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)cc2)CC1c1ccc(C)cc1
InChIInChI=1S/C27H25N3O3/c1-15-3-5-18(6-4-15)23-14-22(28-30(23)16(2)31)17-9-11-21(12-10-17)29-26(32)24-19-7-8-20(13-19)25(24)27(29)33/h3-12,19-20,23-25H,13-14H2,1-2H3/t19-,20+,23?,24-,25+
InChIKeyZDBOTYMHRWMRGS-WBAPNYJUSA-N
MW439.52 g/mol
LogP4.00
Rot. Bonds3

About (1S,2R,6S,7R)-4-[4-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6S,7R)-4-[4-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 137346341) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-[4-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-[4-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID137346341
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name(1S,2R,6S,7R)-4-[4-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(=O)N1N=C(c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)cc2)CC1c1ccc(C)cc1
InChIInChI=1S/C27H25N3O3/c1-15-3-5-18(6-4-15)23-14-22(28-30(23)16(2)31)17-9-11-21(12-10-17)29-26(32)24-19-7-8-20(13-19)25(24)27(29)33/h3-12,19-20,23-25H,13-14H2,1-2H3/t19-,20+,23?,24-,25+
InChIKeyZDBOTYMHRWMRGS-WBAPNYJUSA-N
XLogP4.00
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-[4-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-[4-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 137346341) is (1S,2R,6S,7R)-4-[4-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-[4-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-[4-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(=O)N1N=C(c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)cc2)CC1c1ccc(C)cc1.
What is the InChIKey of (1S,2R,6S,7R)-4-[4-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ZDBOTYMHRWMRGS-WBAPNYJUSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-15-3-5-18(6-4-15)23-14-22(28-30(23)16(2)31)17-9-11-21(12-10-17)29-26(32)24-19-7-8-20(13-19)25(24)27(29)33/h3-12,19-20,23-25H,13-14H2,1-2H3/t19-,20+,23?,24-,25+.
What are the key properties of (1S,2R,6S,7R)-4-[4-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6S,7R)-4-[4-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 439.52 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-[4-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 137346341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).