2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide

C35H31N3O2S — CID 135185942

IUPAC2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
SMILESCc1cc(C)c(-c2cc(NC(=O)CSCC(=O)c3ccc4c(c3)Cc3ccccc3-4)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C35H31N3O2S/c1-22-15-24(3)31(16-23(22)2)32-19-34(38(37-32)28-10-5-4-6-11-28)36-35(40)21-41-20-33(39)26-13-14-30-27(18-26)17-25-9-7-8-12-29(25)30/h4-16,18-19H,17,20-21H2,1-3H3,(H,36,40)
InChIKeyCJIOSPRHOPVRKJ-UHFFFAOYSA-N
MW557.72 g/mol
LogP7.59
Rot. Bonds8

About 2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide

2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide (PubChem CID 135185942) has the molecular formula C35H31N3O2S and a molecular weight of 557.72 g/mol. Its IUPAC name is 2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
PubChem CID135185942
Molecular FormulaC35H31N3O2S
Molecular Weight557.72 g/mol
Exact Mass557.21
IUPAC Name2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
SMILESCc1cc(C)c(-c2cc(NC(=O)CSCC(=O)c3ccc4c(c3)Cc3ccccc3-4)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C35H31N3O2S/c1-22-15-24(3)31(16-23(22)2)32-19-34(38(37-32)28-10-5-4-6-11-28)36-35(40)21-41-20-33(39)26-13-14-30-27(18-26)17-25-9-7-8-12-29(25)30/h4-16,18-19H,17,20-21H2,1-3H3,(H,36,40)
InChIKeyCJIOSPRHOPVRKJ-UHFFFAOYSA-N
XLogP7.59
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-diphenyl-1H-pyrazol-5-yl)-4-methylbenzamide
CID 11462332
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
CID 135185926
N-naphthalen-2-yl-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide
CID 135185932
2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
CID 135185936
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
CID 135185937
4-tert-butyl-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
CID 16030731
N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide
CID 4103556
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethylbenzamide
CID 4290368
N-(1,3-diphenyl-1H-pyrazol-5-yl)-3-methylbenzamide
CID 11279648
3,4-dimethyl-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
CID 11494367
2-methyl-N-[3-(3-methylphenyl)-1-phenyl-1H-pyrazol-5-yl]benzamide
CID 16030748
4-benzoyl-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3364232

Frequently Asked Questions

What is the IUPAC name of 2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide (CID 135185942) is 2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide is Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)c3ccc4c(c3)Cc3ccccc3-4)n(-c3ccccc3)n2)cc1C.
What is the InChIKey of 2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide?
The InChIKey is CJIOSPRHOPVRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O2S/c1-22-15-24(3)31(16-23(22)2)32-19-34(38(37-32)28-10-5-4-6-11-28)36-35(40)21-41-20-33(39)26-13-14-30-27(18-26)17-25-9-7-8-12-29(25)30/h4-16,18-19H,17,20-21H2,1-3H3,(H,36,40).
What are the key properties of 2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide?
2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide has a molecular weight of 557.72 g/mol, XLogP of 7.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 135185942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).