tert-butyl (3S)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate

C15H16ClF3N2O3 — CID 2265124

IUPACtert-butyl (3S)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1NC(c2ccc(Cl)cc2)=C[C@]1(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/h4-8,20,23H,1-3H3/t14-/m0/s1
InChIKeyIRDCZNFQCZGCDB-AWEZNQCLSA-N
MW364.75 g/mol
LogP3.69
Rot. Bonds1

About tert-butyl (3S)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate

tert-butyl (3S)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate (PubChem CID 2265124) has the molecular formula C15H16ClF3N2O3 and a molecular weight of 364.75 g/mol. Its IUPAC name is tert-butyl (3S)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate
PubChem CID2265124
Molecular FormulaC15H16ClF3N2O3
Molecular Weight364.75 g/mol
Exact Mass364.08
IUPAC Nametert-butyl (3S)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1NC(c2ccc(Cl)cc2)=C[C@]1(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/h4-8,20,23H,1-3H3/t14-/m0/s1
InChIKeyIRDCZNFQCZGCDB-AWEZNQCLSA-N
XLogP3.69
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.75
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxamide
CID 2059644
tert-butyl (3R)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate
CID 2265125
ethyl 5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate
CID 4249219
[5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-cyclopropylmethanone
CID 4256880
5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxamide
CID 5012791
tert-butyl N-[1-(4-chlorophenyl)ethenylamino]carbamate
CID 2692509

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate?
The IUPAC name of tert-butyl (3S)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate (CID 2265124) is tert-butyl (3S)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate is CC(C)(C)OC(=O)N1NC(c2ccc(Cl)cc2)=C[C@]1(O)C(F)(F)F.
What is the InChIKey of tert-butyl (3S)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate?
The InChIKey is IRDCZNFQCZGCDB-AWEZNQCLSA-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/h4-8,20,23H,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate?
tert-butyl (3S)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate has a molecular weight of 364.75 g/mol, XLogP of 3.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate is sourced from PubChem (CID 2265124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).