ethyl 2-[(5S)-5-(difluoromethyl)-5-hydroxy-3-(4-methoxyphenyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate

C17H17F2N3O4S — CID 92919044

IUPACethyl 2-[(5S)-5-(difluoromethyl)-5-hydroxy-3-(4-methoxyphenyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2N=C(c3ccc(OC)cc3)C[C@]2(O)C(F)F)n1
InChIInChI=1S/C17H17F2N3O4S/c1-3-26-14(23)13-9-27-16(20-13)22-17(24,15(18)19)8-12(21-22)10-4-6-11(25-2)7-5-10/h4-7,9,15,24H,3,8H2,1-2H3/t17-/m0/s1
InChIKeyLHCCXSIWLUXTAE-KRWDZBQOSA-N
MW397.40 g/mol
LogP2.90
Rot. Bonds6

About ethyl 2-[(5S)-5-(difluoromethyl)-5-hydroxy-3-(4-methoxyphenyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[(5S)-5-(difluoromethyl)-5-hydroxy-3-(4-methoxyphenyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 92919044) has the molecular formula C17H17F2N3O4S and a molecular weight of 397.40 g/mol. Its IUPAC name is ethyl 2-[(5S)-5-(difluoromethyl)-5-hydroxy-3-(4-methoxyphenyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5S)-5-(difluoromethyl)-5-hydroxy-3-(4-methoxyphenyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID92919044
Molecular FormulaC17H17F2N3O4S
Molecular Weight397.40 g/mol
Exact Mass397.09
IUPAC Nameethyl 2-[(5S)-5-(difluoromethyl)-5-hydroxy-3-(4-methoxyphenyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2N=C(c3ccc(OC)cc3)C[C@]2(O)C(F)F)n1
InChIInChI=1S/C17H17F2N3O4S/c1-3-26-14(23)13-9-27-16(20-13)22-17(24,15(18)19)8-12(21-22)10-4-6-11(25-2)7-5-10/h4-7,9,15,24H,3,8H2,1-2H3/t17-/m0/s1
InChIKeyLHCCXSIWLUXTAE-KRWDZBQOSA-N
XLogP2.90
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5S)-5-(difluoromethyl)-5-hydroxy-3-(4-methoxyphenyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(5S)-5-(difluoromethyl)-5-hydroxy-3-(4-methoxyphenyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate (CID 92919044) is ethyl 2-[(5S)-5-(difluoromethyl)-5-hydroxy-3-(4-methoxyphenyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(5S)-5-(difluoromethyl)-5-hydroxy-3-(4-methoxyphenyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(5S)-5-(difluoromethyl)-5-hydroxy-3-(4-methoxyphenyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2N=C(c3ccc(OC)cc3)C[C@]2(O)C(F)F)n1.
What is the InChIKey of ethyl 2-[(5S)-5-(difluoromethyl)-5-hydroxy-3-(4-methoxyphenyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is LHCCXSIWLUXTAE-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17F2N3O4S/c1-3-26-14(23)13-9-27-16(20-13)22-17(24,15(18)19)8-12(21-22)10-4-6-11(25-2)7-5-10/h4-7,9,15,24H,3,8H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl 2-[(5S)-5-(difluoromethyl)-5-hydroxy-3-(4-methoxyphenyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(5S)-5-(difluoromethyl)-5-hydroxy-3-(4-methoxyphenyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 397.40 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5S)-5-(difluoromethyl)-5-hydroxy-3-(4-methoxyphenyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 92919044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).