methyl (1R,2S,3R,4R)-3'-methyl-5'-oxo-1'-phenyl-2-(trifluoromethyl)spiro[bicyclo[2.2.1]hept-5-ene-3,4'-pyrazole]-2-carboxylate

C19H17F3N2O3 — CID 100822874

IUPACmethyl (1R,2S,3R,4R)-3'-methyl-5'-oxo-1'-phenyl-2-(trifluoromethyl)spiro[bicyclo[2.2.1]hept-5-ene-3,4'-pyrazole]-2-carboxylate
SMILESCOC(=O)[C@]1(C(F)(F)F)[C@H]2C=C[C@@H](C2)[C@@]12C(=O)N(c1ccccc1)N=C2C
InChIInChI=1S/C19H17F3N2O3/c1-11-17(15(25)24(23-11)14-6-4-3-5-7-14)12-8-9-13(10-12)18(17,16(26)27-2)19(20,21)22/h3-9,12-13H,10H2,1-2H3/t12-,13-,17-,18+/m0/s1
InChIKeyCWJAEMSHNFLHBC-DSIZOQBWSA-N
MW378.35 g/mol
LogP3.32
Rot. Bonds2

About methyl (1R,2S,3R,4R)-3'-methyl-5'-oxo-1'-phenyl-2-(trifluoromethyl)spiro[bicyclo[2.2.1]hept-5-ene-3,4'-pyrazole]-2-carboxylate

methyl (1R,2S,3R,4R)-3'-methyl-5'-oxo-1'-phenyl-2-(trifluoromethyl)spiro[bicyclo[2.2.1]hept-5-ene-3,4'-pyrazole]-2-carboxylate (PubChem CID 100822874) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is methyl (1R,2S,3R,4R)-3'-methyl-5'-oxo-1'-phenyl-2-(trifluoromethyl)spiro[bicyclo[2.2.1]hept-5-ene-3,4'-pyrazole]-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,4R)-3'-methyl-5'-oxo-1'-phenyl-2-(trifluoromethyl)spiro[bicyclo[2.2.1]hept-5-ene-3,4'-pyrazole]-2-carboxylate
PubChem CID100822874
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Namemethyl (1R,2S,3R,4R)-3'-methyl-5'-oxo-1'-phenyl-2-(trifluoromethyl)spiro[bicyclo[2.2.1]hept-5-ene-3,4'-pyrazole]-2-carboxylate
SMILESCOC(=O)[C@]1(C(F)(F)F)[C@H]2C=C[C@@H](C2)[C@@]12C(=O)N(c1ccccc1)N=C2C
InChIInChI=1S/C19H17F3N2O3/c1-11-17(15(25)24(23-11)14-6-4-3-5-7-14)12-8-9-13(10-12)18(17,16(26)27-2)19(20,21)22/h3-9,12-13H,10H2,1-2H3/t12-,13-,17-,18+/m0/s1
InChIKeyCWJAEMSHNFLHBC-DSIZOQBWSA-N
XLogP3.32
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,3R,4R)-3'-methyl-5'-oxo-1'-phenyl-2-(trifluoromethyl)spiro[bicyclo[2.2.1]hept-5-ene-3,4'-pyrazole]-2-carboxylate with MolForge

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Related Compounds

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CID 27234903
(5R,6R)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234906
4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
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4-(3,4,4-trimethyl-5-oxopyrazol-1-yl)benzoic acid
CID 134090412
1-hydroxy-1-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-3,3-dimethylurea
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4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one
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CID 27234921
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tert-butyl N-hydroxy-N-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]carbamate
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tert-butyl N-[(4S)-3-methyl-4-[(4S)-4-methyl-5-oxo-1-phenyl-3-(2-phenylethynyl)pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,4R)-3'-methyl-5'-oxo-1'-phenyl-2-(trifluoromethyl)spiro[bicyclo[2.2.1]hept-5-ene-3,4'-pyrazole]-2-carboxylate?
The IUPAC name of methyl (1R,2S,3R,4R)-3'-methyl-5'-oxo-1'-phenyl-2-(trifluoromethyl)spiro[bicyclo[2.2.1]hept-5-ene-3,4'-pyrazole]-2-carboxylate (CID 100822874) is methyl (1R,2S,3R,4R)-3'-methyl-5'-oxo-1'-phenyl-2-(trifluoromethyl)spiro[bicyclo[2.2.1]hept-5-ene-3,4'-pyrazole]-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,4R)-3'-methyl-5'-oxo-1'-phenyl-2-(trifluoromethyl)spiro[bicyclo[2.2.1]hept-5-ene-3,4'-pyrazole]-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,4R)-3'-methyl-5'-oxo-1'-phenyl-2-(trifluoromethyl)spiro[bicyclo[2.2.1]hept-5-ene-3,4'-pyrazole]-2-carboxylate is COC(=O)[C@]1(C(F)(F)F)[C@H]2C=C[C@@H](C2)[C@@]12C(=O)N(c1ccccc1)N=C2C.
What is the InChIKey of methyl (1R,2S,3R,4R)-3'-methyl-5'-oxo-1'-phenyl-2-(trifluoromethyl)spiro[bicyclo[2.2.1]hept-5-ene-3,4'-pyrazole]-2-carboxylate?
The InChIKey is CWJAEMSHNFLHBC-DSIZOQBWSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c1-11-17(15(25)24(23-11)14-6-4-3-5-7-14)12-8-9-13(10-12)18(17,16(26)27-2)19(20,21)22/h3-9,12-13H,10H2,1-2H3/t12-,13-,17-,18+/m0/s1.
What are the key properties of methyl (1R,2S,3R,4R)-3'-methyl-5'-oxo-1'-phenyl-2-(trifluoromethyl)spiro[bicyclo[2.2.1]hept-5-ene-3,4'-pyrazole]-2-carboxylate?
methyl (1R,2S,3R,4R)-3'-methyl-5'-oxo-1'-phenyl-2-(trifluoromethyl)spiro[bicyclo[2.2.1]hept-5-ene-3,4'-pyrazole]-2-carboxylate has a molecular weight of 378.35 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,4R)-3'-methyl-5'-oxo-1'-phenyl-2-(trifluoromethyl)spiro[bicyclo[2.2.1]hept-5-ene-3,4'-pyrazole]-2-carboxylate is sourced from PubChem (CID 100822874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).