[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2-phenylsulfanylacetate

C24H19ClN2O2S — CID 4846573

IUPAC[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN2O2S/c25-20-13-11-18(12-14-20)24-19(15-27(26-24)21-7-3-1-4-8-21)16-29-23(28)17-30-22-9-5-2-6-10-22/h1-15H,16-17H2
InChIKeyDTISBOJWOLOVII-UHFFFAOYSA-N
MW434.95 g/mol
LogP6.03
Rot. Bonds7

About [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2-phenylsulfanylacetate

[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2-phenylsulfanylacetate (PubChem CID 4846573) has the molecular formula C24H19ClN2O2S and a molecular weight of 434.95 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2-phenylsulfanylacetate
PubChem CID4846573
Molecular FormulaC24H19ClN2O2S
Molecular Weight434.95 g/mol
Exact Mass434.09
IUPAC Name[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN2O2S/c25-20-13-11-18(12-14-20)24-19(15-27(26-24)21-7-3-1-4-8-21)16-29-23(28)17-30-22-9-5-2-6-10-22/h1-15H,16-17H2
InChIKeyDTISBOJWOLOVII-UHFFFAOYSA-N
XLogP6.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.95
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 67048003
CID 67048003
(1,3-diphenylpyrazol-4-yl)methyl 2-methoxyacetate
CID 7700000
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CID 533039
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 4-(dimethylsulfamoyl)benzoate
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[2-oxo-2-(propan-2-ylamino)ethyl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate
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[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate
CID 4661548
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CID 155539698
(1,3-diphenylpyrazol-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7703542
2-chloro-N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]acetamide
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(1,3-diphenylpyrazol-4-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 24600453
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CID 19290337

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2-phenylsulfanylacetate?
The IUPAC name of [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2-phenylsulfanylacetate (CID 4846573) is [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2-phenylsulfanylacetate.
What is the SMILES notation for [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2-phenylsulfanylacetate?
The canonical SMILES for [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2-phenylsulfanylacetate is O=C(CSc1ccccc1)OCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2-phenylsulfanylacetate?
The InChIKey is DTISBOJWOLOVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O2S/c25-20-13-11-18(12-14-20)24-19(15-27(26-24)21-7-3-1-4-8-21)16-29-23(28)17-30-22-9-5-2-6-10-22/h1-15H,16-17H2.
What are the key properties of [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2-phenylsulfanylacetate?
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2-phenylsulfanylacetate has a molecular weight of 434.95 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2-phenylsulfanylacetate is sourced from PubChem (CID 4846573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).