5-chloro-2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-1,3-thiazole-4-carboxylic acid

C17H13ClF2N4O4S — CID 156785731

IUPAC5-chloro-2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1nc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)sc1Cl
InChIInChI=1S/C17H13ClF2N4O4S/c18-14-13(15(25)26)22-16(29-14)28-11-6-23(7-11)17(27)24-12(1-2-21-24)8-3-9(19)5-10(20)4-8/h2-5,11-12H,1,6-7H2,(H,25,26)/t12-/m0/s1
InChIKeyTVNPKMRKUQTGEO-LBPRGKRZSA-N
MW442.83 g/mol
LogP3.39
Rot. Bonds4

About 5-chloro-2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-1,3-thiazole-4-carboxylic acid

5-chloro-2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-1,3-thiazole-4-carboxylic acid (PubChem CID 156785731) has the molecular formula C17H13ClF2N4O4S and a molecular weight of 442.83 g/mol. Its IUPAC name is 5-chloro-2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-1,3-thiazole-4-carboxylic acid
PubChem CID156785731
Molecular FormulaC17H13ClF2N4O4S
Molecular Weight442.83 g/mol
Exact Mass442.03
IUPAC Name5-chloro-2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1nc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)sc1Cl
InChIInChI=1S/C17H13ClF2N4O4S/c18-14-13(15(25)26)22-16(29-14)28-11-6-23(7-11)17(27)24-12(1-2-21-24)8-3-9(19)5-10(20)4-8/h2-5,11-12H,1,6-7H2,(H,25,26)/t12-/m0/s1
InChIKeyTVNPKMRKUQTGEO-LBPRGKRZSA-N
XLogP3.39
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.83
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(4-hydroxyphenoxy)azetidin-1-yl]methanone
CID 166753324
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(3,5-difluoro-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 151475313
cyclobutyl-[2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-4H-pyrrolo[2,3-d][1,3]thiazol-5-yl]methanone
CID 160961459
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(2-methylphenoxy)azetidin-1-yl]methanone
CID 162385915
azetidin-1-yl-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 162385835
[3-(5-bromo-2-fluorophenoxy)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 166857503
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone
CID 166857616
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5,6-dimethylpyrimidin-4-yl)oxyazetidin-1-yl]methanone
CID 162385799
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[6-(2-hydroxypropan-2-yl)-2-methylpyrimidin-4-yl]oxyazetidin-1-yl]methanone
CID 162385793
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[5-fluoro-2-(2-hydroxyethylamino)pyrimidin-4-yl]oxyazetidin-1-yl]methanone
CID 166747393
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 170540603
[(3R)-1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl] methanesulfonate
CID 156785824

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-chloro-2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-1,3-thiazole-4-carboxylic acid (CID 156785731) is 5-chloro-2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-1,3-thiazole-4-carboxylic acid is O=C(O)c1nc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)sc1Cl.
What is the InChIKey of 5-chloro-2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-1,3-thiazole-4-carboxylic acid?
The InChIKey is TVNPKMRKUQTGEO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H13ClF2N4O4S/c18-14-13(15(25)26)22-16(29-14)28-11-6-23(7-11)17(27)24-12(1-2-21-24)8-3-9(19)5-10(20)4-8/h2-5,11-12H,1,6-7H2,(H,25,26)/t12-/m0/s1.
What are the key properties of 5-chloro-2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-1,3-thiazole-4-carboxylic acid?
5-chloro-2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-1,3-thiazole-4-carboxylic acid has a molecular weight of 442.83 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 156785731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).