methyl (3R,4S,5S)-4-chloro-3-methyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxylate

C12H13ClN2O2S — CID 135041170

IUPACmethyl (3R,4S,5S)-4-chloro-3-methyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)[C@@]1(Sc2ccccc2)N=N[C@H](C)[C@@H]1Cl
InChIInChI=1S/C12H13ClN2O2S/c1-8-10(13)12(15-14-8,11(16)17-2)18-9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10+,12-/m1/s1
InChIKeyFDBPUUKXQIZPQK-UBHAPETDSA-N
MW284.77 g/mol
LogP3.11
Rot. Bonds3

About methyl (3R,4S,5S)-4-chloro-3-methyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxylate

methyl (3R,4S,5S)-4-chloro-3-methyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 135041170) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is methyl (3R,4S,5S)-4-chloro-3-methyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,5S)-4-chloro-3-methyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID135041170
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Namemethyl (3R,4S,5S)-4-chloro-3-methyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)[C@@]1(Sc2ccccc2)N=N[C@H](C)[C@@H]1Cl
InChIInChI=1S/C12H13ClN2O2S/c1-8-10(13)12(15-14-8,11(16)17-2)18-9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10+,12-/m1/s1
InChIKeyFDBPUUKXQIZPQK-UBHAPETDSA-N
XLogP3.11
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,5S)-4-chloro-N-methyl-3-phenyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxamide
CID 46849031
trans-methyl (1R,2E,3R)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate
CID 10584832
trans-methyl (1S,2Z,3S)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate
CID 10703941
methyl (1S,2S,4R)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate
CID 134918554
methyl phenylsulfanylformate
CID 10241190
(1-phenylsulfanylcyclopropyl) acetate
CID 10954773
methyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate
CID 117035077
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate
CID 134966090
methyl (2R,4R,5R)-6-[(1R,2R)-1-hydroxy-2-methylbutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
CID 157266373
dimethyl (1S,2S,4R,5R,6R,8S)-2,4-diphenyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate
CID 11069454
methyl 4-(1-hydroxyethyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 570115

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,5S)-4-chloro-3-methyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of methyl (3R,4S,5S)-4-chloro-3-methyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxylate (CID 135041170) is methyl (3R,4S,5S)-4-chloro-3-methyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for methyl (3R,4S,5S)-4-chloro-3-methyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for methyl (3R,4S,5S)-4-chloro-3-methyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxylate is COC(=O)[C@@]1(Sc2ccccc2)N=N[C@H](C)[C@@H]1Cl.
What is the InChIKey of methyl (3R,4S,5S)-4-chloro-3-methyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is FDBPUUKXQIZPQK-UBHAPETDSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-8-10(13)12(15-14-8,11(16)17-2)18-9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10+,12-/m1/s1.
What are the key properties of methyl (3R,4S,5S)-4-chloro-3-methyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxylate?
methyl (3R,4S,5S)-4-chloro-3-methyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 284.77 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,5S)-4-chloro-3-methyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 135041170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).