[1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl 4-(1,1,1-tributoxy-2-methyl-3-oxopropan-2-yl)sulfanylbenzoate

C35H48N2O6S — CID 87531790

IUPAC[1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl 4-(1,1,1-tributoxy-2-methyl-3-oxopropan-2-yl)sulfanylbenzoate
SMILESCCCCOC(OCCCC)(OCCCC)C(C)(C=O)Sc1ccc(C(=O)OCc2cnn(Cc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C35H48N2O6S/c1-6-9-20-41-35(42-21-10-7-2,43-22-11-8-3)34(5,27-38)44-32-18-16-31(17-19-32)33(39)40-26-30-23-36-37(25-30)24-29-14-12-28(4)13-15-29/h12-19,23,25,27H,6-11,20-22,24,26H2,1-5H3
InChIKeyLTAZQLWGLBEDSS-UHFFFAOYSA-N
MW624.84 g/mol
LogP7.75
Rot. Bonds21

About [1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl 4-(1,1,1-tributoxy-2-methyl-3-oxopropan-2-yl)sulfanylbenzoate

[1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl 4-(1,1,1-tributoxy-2-methyl-3-oxopropan-2-yl)sulfanylbenzoate (PubChem CID 87531790) has the molecular formula C35H48N2O6S and a molecular weight of 624.84 g/mol. Its IUPAC name is [1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl 4-(1,1,1-tributoxy-2-methyl-3-oxopropan-2-yl)sulfanylbenzoate.

Molecular Properties

Compound Name[1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl 4-(1,1,1-tributoxy-2-methyl-3-oxopropan-2-yl)sulfanylbenzoate
PubChem CID87531790
Molecular FormulaC35H48N2O6S
Molecular Weight624.84 g/mol
Exact Mass624.32
IUPAC Name[1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl 4-(1,1,1-tributoxy-2-methyl-3-oxopropan-2-yl)sulfanylbenzoate
SMILESCCCCOC(OCCCC)(OCCCC)C(C)(C=O)Sc1ccc(C(=O)OCc2cnn(Cc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C35H48N2O6S/c1-6-9-20-41-35(42-21-10-7-2,43-22-11-8-3)34(5,27-38)44-32-18-16-31(17-19-32)33(39)40-26-30-23-36-37(25-30)24-29-14-12-28(4)13-15-29/h12-19,23,25,27H,6-11,20-22,24,26H2,1-5H3
InChIKeyLTAZQLWGLBEDSS-UHFFFAOYSA-N
XLogP7.75
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.84
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[1-[(4-phenylphenyl)methyl]pyrazol-4-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate
CID 67547108
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-[(4-ethylpyrazol-1-yl)methyl]benzoic acid
CID 130219911
(4-tert-butylphenyl)methyl 4-methylbenzoate
CID 926039
(1-ethylpyrazol-4-yl)methyl 3-amino-4-chlorobenzoate
CID 62127696
4-ethoxy-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19400060
ethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate
CID 166738242
3-O-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl] 1-O-ethyl propanedioate
CID 151926408
butyl 4-(2-oxoethyl)benzoate
CID 89220146
triacontyl 4-methylbenzoate
CID 151561667
4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate
CID 91733678

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl 4-(1,1,1-tributoxy-2-methyl-3-oxopropan-2-yl)sulfanylbenzoate?
The IUPAC name of [1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl 4-(1,1,1-tributoxy-2-methyl-3-oxopropan-2-yl)sulfanylbenzoate (CID 87531790) is [1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl 4-(1,1,1-tributoxy-2-methyl-3-oxopropan-2-yl)sulfanylbenzoate.
What is the SMILES notation for [1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl 4-(1,1,1-tributoxy-2-methyl-3-oxopropan-2-yl)sulfanylbenzoate?
The canonical SMILES for [1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl 4-(1,1,1-tributoxy-2-methyl-3-oxopropan-2-yl)sulfanylbenzoate is CCCCOC(OCCCC)(OCCCC)C(C)(C=O)Sc1ccc(C(=O)OCc2cnn(Cc3ccc(C)cc3)c2)cc1.
What is the InChIKey of [1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl 4-(1,1,1-tributoxy-2-methyl-3-oxopropan-2-yl)sulfanylbenzoate?
The InChIKey is LTAZQLWGLBEDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N2O6S/c1-6-9-20-41-35(42-21-10-7-2,43-22-11-8-3)34(5,27-38)44-32-18-16-31(17-19-32)33(39)40-26-30-23-36-37(25-30)24-29-14-12-28(4)13-15-29/h12-19,23,25,27H,6-11,20-22,24,26H2,1-5H3.
What are the key properties of [1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl 4-(1,1,1-tributoxy-2-methyl-3-oxopropan-2-yl)sulfanylbenzoate?
[1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl 4-(1,1,1-tributoxy-2-methyl-3-oxopropan-2-yl)sulfanylbenzoate has a molecular weight of 624.84 g/mol, XLogP of 7.75, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl 4-(1,1,1-tributoxy-2-methyl-3-oxopropan-2-yl)sulfanylbenzoate is sourced from PubChem (CID 87531790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).