tert-butyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate

C15H16ClF3N2O3 — CID 2881851

IUPACtert-butyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C15H16ClF3N2O3/c1-13(2,3)24-12(22)21-14(23,15(17,18)19)8-11(20-21)9-4-6-10(16)7-5-9/h4-7,23H,8H2,1-3H3
InChIKeyLUWSNMGRVPNUJZ-UHFFFAOYSA-N
MW364.75 g/mol
LogP3.94
Rot. Bonds1

About tert-butyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate

tert-butyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (PubChem CID 2881851) has the molecular formula C15H16ClF3N2O3 and a molecular weight of 364.75 g/mol. Its IUPAC name is tert-butyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
PubChem CID2881851
Molecular FormulaC15H16ClF3N2O3
Molecular Weight364.75 g/mol
Exact Mass364.08
IUPAC Nametert-butyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C15H16ClF3N2O3/c1-13(2,3)24-12(22)21-14(23,15(17,18)19)8-11(20-21)9-4-6-10(16)7-5-9/h4-7,23H,8H2,1-3H3
InChIKeyLUWSNMGRVPNUJZ-UHFFFAOYSA-N
XLogP3.94
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.75
LogP ≤ 53.94
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
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)-1-(3-phenylpropanoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884538
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
3-(4-chlorophenyl)-1-(4-phenylbutanoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 15997514
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
Ethyl 3-(4-chlorophenyl)-4,5-dihydro-5-hydroxy-beta-oxo-5-(trifluoromethyl)-1h-pyrazole-1-propanoate
CID 129840753

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (CID 2881851) is tert-butyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is CC(C)(C)OC(=O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The InChIKey is LUWSNMGRVPNUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2O3/c1-13(2,3)24-12(22)21-14(23,15(17,18)19)8-11(20-21)9-4-6-10(16)7-5-9/h4-7,23H,8H2,1-3H3.
What are the key properties of tert-butyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
tert-butyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate has a molecular weight of 364.75 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is sourced from PubChem (CID 2881851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).