2-[4-[2-chloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]-4-methylsulfanylbenzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone

C27H27ClN4O4S — CID 155458086

IUPAC2-[4-[2-chloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]-4-methylsulfanylbenzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone
SMILESCSc1ccc(C(=O)c2c(C)nn(C)c2OCC(=O)c2ccccc2)c(Cl)c1COc1cc(C)nn1C
InChIInChI=1S/C27H27ClN4O4S/c1-16-13-23(31(3)29-16)35-14-20-22(37-5)12-11-19(25(20)28)26(34)24-17(2)30-32(4)27(24)36-15-21(33)18-9-7-6-8-10-18/h6-13H,14-15H2,1-5H3
InChIKeyKTDYKJORMIDJRA-UHFFFAOYSA-N
MW539.06 g/mol
LogP5.22
Rot. Bonds10

About 2-[4-[2-chloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]-4-methylsulfanylbenzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone

2-[4-[2-chloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]-4-methylsulfanylbenzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone (PubChem CID 155458086) has the molecular formula C27H27ClN4O4S and a molecular weight of 539.06 g/mol. Its IUPAC name is 2-[4-[2-chloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]-4-methylsulfanylbenzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone.

Molecular Properties

Compound Name2-[4-[2-chloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]-4-methylsulfanylbenzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone
PubChem CID155458086
Molecular FormulaC27H27ClN4O4S
Molecular Weight539.06 g/mol
Exact Mass538.14
IUPAC Name2-[4-[2-chloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]-4-methylsulfanylbenzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone
SMILESCSc1ccc(C(=O)c2c(C)nn(C)c2OCC(=O)c2ccccc2)c(Cl)c1COc1cc(C)nn1C
InChIInChI=1S/C27H27ClN4O4S/c1-16-13-23(31(3)29-16)35-14-20-22(37-5)12-11-19(25(20)28)26(34)24-17(2)30-32(4)27(24)36-15-21(33)18-9-7-6-8-10-18/h6-13H,14-15H2,1-5H3
InChIKeyKTDYKJORMIDJRA-UHFFFAOYSA-N
XLogP5.22
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.06
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-[2-chloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]-4-methylsulfanylbenzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone
CID 54458052
1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone
CID 13252392
2-[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-1-phenylethanone
CID 54056645
2-[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylpropan-1-one
CID 22156476
(benzhydrylideneamino) 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone
CID 174716259
2-(2,5-dimethylpyrazol-3-yl)oxy-N-methyl-N-phenylacetamide
CID 86165736
2-[[2,4-dichloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]phenyl]-hydroxymethylidene]cyclohexane-1,3-dione
CID 155683166
2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone
CID 58764946
2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl]oxy-1-phenylethanone
CID 54051143
[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] benzoate
CID 54515593
[4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate
CID 12912180
[5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone
CID 13277512

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]-4-methylsulfanylbenzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone?
The IUPAC name of 2-[4-[2-chloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]-4-methylsulfanylbenzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone (CID 155458086) is 2-[4-[2-chloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]-4-methylsulfanylbenzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone.
What is the SMILES notation for 2-[4-[2-chloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]-4-methylsulfanylbenzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone?
The canonical SMILES for 2-[4-[2-chloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]-4-methylsulfanylbenzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone is CSc1ccc(C(=O)c2c(C)nn(C)c2OCC(=O)c2ccccc2)c(Cl)c1COc1cc(C)nn1C.
What is the InChIKey of 2-[4-[2-chloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]-4-methylsulfanylbenzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone?
The InChIKey is KTDYKJORMIDJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O4S/c1-16-13-23(31(3)29-16)35-14-20-22(37-5)12-11-19(25(20)28)26(34)24-17(2)30-32(4)27(24)36-15-21(33)18-9-7-6-8-10-18/h6-13H,14-15H2,1-5H3.
What are the key properties of 2-[4-[2-chloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]-4-methylsulfanylbenzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone?
2-[4-[2-chloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]-4-methylsulfanylbenzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone has a molecular weight of 539.06 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]-4-methylsulfanylbenzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone is sourced from PubChem (CID 155458086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).