[1-[(4-phenylphenyl)methyl]pyrazol-4-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate

C32H34N2O4S — CID 67547108

IUPAC[1-[(4-phenylphenyl)methyl]pyrazol-4-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate
SMILESCC(C)(C)OC(=O)C(C)(C)Sc1ccc(C(=O)OCc2cnn(Cc3ccc(-c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C32H34N2O4S/c1-31(2,3)38-30(36)32(4,5)39-28-17-15-27(16-18-28)29(35)37-22-24-19-33-34(21-24)20-23-11-13-26(14-12-23)25-9-7-6-8-10-25/h6-19,21H,20,22H2,1-5H3
InChIKeyIFIBBCIUDWQGJT-UHFFFAOYSA-N
MW542.70 g/mol
LogP7.17
Rot. Bonds9

About [1-[(4-phenylphenyl)methyl]pyrazol-4-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate

[1-[(4-phenylphenyl)methyl]pyrazol-4-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate (PubChem CID 67547108) has the molecular formula C32H34N2O4S and a molecular weight of 542.70 g/mol. Its IUPAC name is [1-[(4-phenylphenyl)methyl]pyrazol-4-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate.

Molecular Properties

Compound Name[1-[(4-phenylphenyl)methyl]pyrazol-4-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate
PubChem CID67547108
Molecular FormulaC32H34N2O4S
Molecular Weight542.70 g/mol
Exact Mass542.22
IUPAC Name[1-[(4-phenylphenyl)methyl]pyrazol-4-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate
SMILESCC(C)(C)OC(=O)C(C)(C)Sc1ccc(C(=O)OCc2cnn(Cc3ccc(-c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C32H34N2O4S/c1-31(2,3)38-30(36)32(4,5)39-28-17-15-27(16-18-28)29(35)37-22-24-19-33-34(21-24)20-23-11-13-26(14-12-23)25-9-7-6-8-10-25/h6-19,21H,20,22H2,1-5H3
InChIKeyIFIBBCIUDWQGJT-UHFFFAOYSA-N
XLogP7.17
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-[(4-phenylphenyl)methyl]pyrazol-4-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate 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

[1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl 4-(1,1,1-tributoxy-2-methyl-3-oxopropan-2-yl)sulfanylbenzoate
CID 87531790
4-[(4-ethylpyrazol-1-yl)methyl]benzoic acid
CID 130219911
2-[4-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid
CID 46701134
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
(4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate
CID 18225999
2-methyl-2-[4-[(1-methyl-3-phenylpyrazol-5-yl)methoxycarbonyl]phenyl]sulfanylpropanoic acid
CID 46701798
2-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 46701538
benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494359
(1-benzylpyrazol-4-yl)methyl 5-methoxy-1,3-dimethylpyrazole-4-carboxylate
CID 75420545
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
CID 137333342
methyl 4-[[4-(2-hydroxyethyl)pyrazol-1-yl]methyl]benzoate
CID 75512238
tert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate
CID 110006016

Frequently Asked Questions

What is the IUPAC name of [1-[(4-phenylphenyl)methyl]pyrazol-4-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate?
The IUPAC name of [1-[(4-phenylphenyl)methyl]pyrazol-4-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate (CID 67547108) is [1-[(4-phenylphenyl)methyl]pyrazol-4-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate.
What is the SMILES notation for [1-[(4-phenylphenyl)methyl]pyrazol-4-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate?
The canonical SMILES for [1-[(4-phenylphenyl)methyl]pyrazol-4-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate is CC(C)(C)OC(=O)C(C)(C)Sc1ccc(C(=O)OCc2cnn(Cc3ccc(-c4ccccc4)cc3)c2)cc1.
What is the InChIKey of [1-[(4-phenylphenyl)methyl]pyrazol-4-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate?
The InChIKey is IFIBBCIUDWQGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O4S/c1-31(2,3)38-30(36)32(4,5)39-28-17-15-27(16-18-28)29(35)37-22-24-19-33-34(21-24)20-23-11-13-26(14-12-23)25-9-7-6-8-10-25/h6-19,21H,20,22H2,1-5H3.
What are the key properties of [1-[(4-phenylphenyl)methyl]pyrazol-4-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate?
[1-[(4-phenylphenyl)methyl]pyrazol-4-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate has a molecular weight of 542.70 g/mol, XLogP of 7.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-phenylphenyl)methyl]pyrazol-4-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate is sourced from PubChem (CID 67547108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).