(1R,2S,6R,7R)-4-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C22H23N3O2 — CID 98221674

IUPAC(1R,2S,6R,7R)-4-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccccc1Cn1nc(C)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c1C
InChIInChI=1S/C22H23N3O2/c1-12-6-4-5-7-17(12)11-24-14(3)20(13(2)23-24)25-21(26)18-15-8-9-16(10-15)19(18)22(25)27/h4-9,15-16,18-19H,10-11H2,1-3H3/t15-,16-,18-,19+/m0/s1
InChIKeyZGORRLFBKBVABJ-PBWTXFEYSA-N
MW361.45 g/mol
LogP3.17
Rot. Bonds3

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

(1R,2S,6R,7R)-4-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98221674) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98221674
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(1R,2S,6R,7R)-4-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccccc1Cn1nc(C)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c1C
InChIInChI=1S/C22H23N3O2/c1-12-6-4-5-7-17(12)11-24-14(3)20(13(2)23-24)25-21(26)18-15-8-9-16(10-15)19(18)22(25)27/h4-9,15-16,18-19H,10-11H2,1-3H3/t15-,16-,18-,19+/m0/s1
InChIKeyZGORRLFBKBVABJ-PBWTXFEYSA-N
XLogP3.17
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.17
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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Related Compounds

(1R,2S,6R,7S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51505726
(1R,2R,6R,7R)-4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98422285
(3aS,4R,7R,7aR)-2-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 100810574
2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoacetic acid
CID 4774461
2-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoic acid
CID 63272364
(1R,2S,6R,7S)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98281826
(1R,2S,6R,7R)-4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124715069
(1R,7S)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91653706
(1R,2S,6R,7R)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309765
(1S,2S,6R,7R)-4-[6-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 997991
(1S,2R,6S,7R)-4-[6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99721305
4-(4-bromo-2,6-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 15997873

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R)-4-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98221674) is (1R,2S,6R,7R)-4-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R)-4-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R)-4-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccccc1Cn1nc(C)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c1C.
What is the InChIKey of (1R,2S,6R,7R)-4-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ZGORRLFBKBVABJ-PBWTXFEYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-12-6-4-5-7-17(12)11-24-14(3)20(13(2)23-24)25-21(26)18-15-8-9-16(10-15)19(18)22(25)27/h4-9,15-16,18-19H,10-11H2,1-3H3/t15-,16-,18-,19+/m0/s1.
What are the key properties of (1R,2S,6R,7R)-4-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7R)-4-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 361.45 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-4-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98221674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).