(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

C22H23N3O2 — CID 98422285

IUPAC(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
SMILESCc1ccc(Cn2nc(C)c(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)c2C)cc1
InChIInChI=1S/C22H23N3O2/c1-12-4-6-15(7-5-12)11-24-14(3)20(13(2)23-24)25-21(26)18-16-8-9-17(10-16)19(18)22(25)27/h4-9,16-19H,10-11H2,1-3H3/t16-,17-,18+,19+/m0/s1
InChIKeyHTSRFYIAVAQJOK-INDMIFKZSA-N
MW361.45 g/mol
LogP3.17
Rot. Bonds3

About (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

(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 (PubChem CID 98422285) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98422285
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(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
SMILESCc1ccc(Cn2nc(C)c(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)c2C)cc1
InChIInChI=1S/C22H23N3O2/c1-12-4-6-15(7-5-12)11-24-14(3)20(13(2)23-24)25-21(26)18-16-8-9-17(10-16)19(18)22(25)27/h4-9,16-19H,10-11H2,1-3H3/t16-,17-,18+,19+/m0/s1
InChIKeyHTSRFYIAVAQJOK-INDMIFKZSA-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

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CID 51505726
(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
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CID 571135
(1S,2R,6S,7R)-4-[[4-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722034
4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 118013488
(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
(1R,2S,6S,7R)-4-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98221677
3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-nitrosopyrazole
CID 118191365
(1R,2R,6S,7S)-4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 713647
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CID 124837322
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-sulfonyl chloride
CID 43531725
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CID 35278959

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(Cn2nc(C)c(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)c2C)cc1.
What is the InChIKey of (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?
The InChIKey is HTSRFYIAVAQJOK-INDMIFKZSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-12-4-6-15(7-5-12)11-24-14(3)20(13(2)23-24)25-21(26)18-16-8-9-17(10-16)19(18)22(25)27/h4-9,16-19H,10-11H2,1-3H3/t16-,17-,18+,19+/m0/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 98422285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).