ethyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate

C13H12ClF3N2O3 — CID 1079982

IUPACethyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCCOC(=O)N1N=C(c2ccc(Cl)cc2)C[C@]1(O)C(F)(F)F
InChIInChI=1S/C13H12ClF3N2O3/c1-2-22-11(20)19-12(21,13(15,16)17)7-10(18-19)8-3-5-9(14)6-4-8/h3-6,21H,2,7H2,1H3/t12-/m0/s1
InChIKeyUBLKEMLRVBZPPY-LBPRGKRZSA-N
MW336.70 g/mol
LogP3.16
Rot. Bonds2

About ethyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate

ethyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (PubChem CID 1079982) has the molecular formula C13H12ClF3N2O3 and a molecular weight of 336.70 g/mol. Its IUPAC name is ethyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
PubChem CID1079982
Molecular FormulaC13H12ClF3N2O3
Molecular Weight336.70 g/mol
Exact Mass336.05
IUPAC Nameethyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCCOC(=O)N1N=C(c2ccc(Cl)cc2)C[C@]1(O)C(F)(F)F
InChIInChI=1S/C13H12ClF3N2O3/c1-2-22-11(20)19-12(21,13(15,16)17)7-10(18-19)8-3-5-9(14)6-4-8/h3-6,21H,2,7H2,1H3/t12-/m0/s1
InChIKeyUBLKEMLRVBZPPY-LBPRGKRZSA-N
XLogP3.16
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.70
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carboxylate
CID 2933270
5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylic acid ethyl ester
CID 3152310
methyl 3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 3152320
Ethyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-2-pyrazolinecarboxylate
CID 2857894
3-(4-chlorophenyl)-1-(cyclopropylcarbonyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4577003
ethyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carboxylate
CID 2869583
ethyl 5-(1,1-difluoroethyl)-5-hydroxy-3-phenyl-4H-pyrazole-1-carboxylate
CID 2958784
3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide
CID 2921719
ethyl 3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carboxylate
CID 5014218
3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
CID 2858517
tert-butyl (5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 808793
tert-butyl (5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 808795

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The IUPAC name of ethyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (CID 1079982) is ethyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.
What is the SMILES notation for ethyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The canonical SMILES for ethyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is CCOC(=O)N1N=C(c2ccc(Cl)cc2)C[C@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The InChIKey is UBLKEMLRVBZPPY-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H12ClF3N2O3/c1-2-22-11(20)19-12(21,13(15,16)17)7-10(18-19)8-3-5-9(14)6-4-8/h3-6,21H,2,7H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
ethyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate has a molecular weight of 336.70 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is sourced from PubChem (CID 1079982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).