(1S,4R)-1,7,7-trimethyl-3-[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one

C22H24N2O2 — CID 91180811

IUPAC(1S,4R)-1,7,7-trimethyl-3-[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one
SMILESCc1c(C(=O)C=C2C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)cnn1-c1ccccc1
InChIInChI=1S/C22H24N2O2/c1-14-17(13-23-24(14)15-8-6-5-7-9-15)19(25)12-16-18-10-11-22(4,20(16)26)21(18,2)3/h5-9,12-13,18H,10-11H2,1-4H3/t18-,22+/m0/s1
InChIKeyDAIODOVOHHIUCV-PGRDOPGGSA-N
MW348.45 g/mol
LogP4.32
Rot. Bonds3

About (1S,4R)-1,7,7-trimethyl-3-[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one

(1S,4R)-1,7,7-trimethyl-3-[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one (PubChem CID 91180811) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (1S,4R)-1,7,7-trimethyl-3-[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-1,7,7-trimethyl-3-[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one
PubChem CID91180811
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name(1S,4R)-1,7,7-trimethyl-3-[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one
SMILESCc1c(C(=O)C=C2C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)cnn1-c1ccccc1
InChIInChI=1S/C22H24N2O2/c1-14-17(13-23-24(14)15-8-6-5-7-9-15)19(25)12-16-18-10-11-22(4,20(16)26)21(18,2)3/h5-9,12-13,18H,10-11H2,1-4H3/t18-,22+/m0/s1
InChIKeyDAIODOVOHHIUCV-PGRDOPGGSA-N
XLogP4.32
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1R,4S)-1,7,7-trimethyl-3-[2-oxo-2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]ethylidene]bicyclo[2.2.1]heptan-2-one
CID 91052581
(1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one
CID 90927855
(1S,4R)-1,7,7-trimethyl-3-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethylidene]bicyclo[2.2.1]heptan-2-one
CID 90774741
(1S,3E,4R)-3-[2-(2,5-difluorophenyl)-2-oxoethylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 67364808
2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 163169608
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 120816830
(5-methyl-1-phenylpyrazol-4-yl)-phenylmethanone
CID 10706606
(2E)-1-(1-phenyl-5-propylpyrazol-4-yl)-2-[(1R,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]ethanone
CID 151377204
cis-(1S,2R)-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 146107820
N-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzamide
CID 2750683
N-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]benzamide
CID 7324825
5-methyl-1-phenyl-N-piperidin-3-ylpyrazole-4-carboxamide
CID 119427580

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1,7,7-trimethyl-3-[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-1,7,7-trimethyl-3-[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one (CID 91180811) is (1S,4R)-1,7,7-trimethyl-3-[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-1,7,7-trimethyl-3-[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-1,7,7-trimethyl-3-[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one is Cc1c(C(=O)C=C2C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)cnn1-c1ccccc1.
What is the InChIKey of (1S,4R)-1,7,7-trimethyl-3-[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one?
The InChIKey is DAIODOVOHHIUCV-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-14-17(13-23-24(14)15-8-6-5-7-9-15)19(25)12-16-18-10-11-22(4,20(16)26)21(18,2)3/h5-9,12-13,18H,10-11H2,1-4H3/t18-,22+/m0/s1.
What are the key properties of (1S,4R)-1,7,7-trimethyl-3-[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one?
(1S,4R)-1,7,7-trimethyl-3-[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one has a molecular weight of 348.45 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1,7,7-trimethyl-3-[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 91180811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).