(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

C22H21F3N2O2 — CID 91052581

IUPAC(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
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=CC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C22H21F3N2O2/c1-20(2)16-9-10-21(20,3)19(29)14(16)11-17(28)15-12-26-27(18(15)22(23,24)25)13-7-5-4-6-8-13/h4-8,11-12,16H,9-10H2,1-3H3/t16-,21+/m1/s1
InChIKeyMOZACWUTXDKVOV-IERDGZPVSA-N
MW402.42 g/mol
LogP5.03
Rot. Bonds3

About (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

(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 (PubChem CID 91052581) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91052581
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name(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
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=CC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C22H21F3N2O2/c1-20(2)16-9-10-21(20,3)19(29)14(16)11-17(28)15-12-26-27(18(15)22(23,24)25)13-7-5-4-6-8-13/h4-8,11-12,16H,9-10H2,1-3H3/t16-,21+/m1/s1
InChIKeyMOZACWUTXDKVOV-IERDGZPVSA-N
XLogP5.03
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.03
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

(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
(1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one
CID 90927855
(1S,3E,4R)-3-[2-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one
CID 67363583
2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 163169608
(3aS,6aR)-2-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681982
(2E)-2-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]-1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 151009117
N-[4-(4-methylpiperidin-1-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18229003
N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 155530054
(2E)-1-(1-phenyl-5-propylpyrazol-4-yl)-2-[(1R,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]ethanone
CID 151377204
2-phenylethanamine;1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 158062941
N-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]benzamide
CID 7324825
N-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzamide
CID 2750683

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=CC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is MOZACWUTXDKVOV-IERDGZPVSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-20(2)16-9-10-21(20,3)19(29)14(16)11-17(28)15-12-26-27(18(15)22(23,24)25)13-7-5-4-6-8-13/h4-8,11-12,16H,9-10H2,1-3H3/t16-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.42 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91052581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).