5-methyl-2-[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]benzenethiol

C20H22N2O3S — CID 175155518

IUPAC5-methyl-2-[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]benzenethiol
SMILESCOc1cc(-c2c(-c3ccc(C)cc3S)cnn2C)cc(OC)c1OC
InChIInChI=1S/C20H22N2O3S/c1-12-6-7-14(18(26)8-12)15-11-21-22(2)19(15)13-9-16(23-3)20(25-5)17(10-13)24-4/h6-11,26H,1-5H3
InChIKeyHFFQHMMLRKIGCS-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.38
Rot. Bonds5

About 5-methyl-2-[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]benzenethiol

5-methyl-2-[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]benzenethiol (PubChem CID 175155518) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 5-methyl-2-[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]benzenethiol.

Molecular Properties

Compound Name5-methyl-2-[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]benzenethiol
PubChem CID175155518
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name5-methyl-2-[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]benzenethiol
SMILESCOc1cc(-c2c(-c3ccc(C)cc3S)cnn2C)cc(OC)c1OC
InChIInChI=1S/C20H22N2O3S/c1-12-6-7-14(18(26)8-12)15-11-21-22(2)19(15)13-9-16(23-3)20(25-5)17(10-13)24-4/h6-11,26H,1-5H3
InChIKeyHFFQHMMLRKIGCS-UHFFFAOYSA-N
XLogP4.38
TPSA45.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]benzenethiol?
The IUPAC name of 5-methyl-2-[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]benzenethiol (CID 175155518) is 5-methyl-2-[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]benzenethiol.
What is the SMILES notation for 5-methyl-2-[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]benzenethiol?
The canonical SMILES for 5-methyl-2-[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]benzenethiol is COc1cc(-c2c(-c3ccc(C)cc3S)cnn2C)cc(OC)c1OC.
What is the InChIKey of 5-methyl-2-[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]benzenethiol?
The InChIKey is HFFQHMMLRKIGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-12-6-7-14(18(26)8-12)15-11-21-22(2)19(15)13-9-16(23-3)20(25-5)17(10-13)24-4/h6-11,26H,1-5H3.
What are the key properties of 5-methyl-2-[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]benzenethiol?
5-methyl-2-[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]benzenethiol has a molecular weight of 370.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]benzenethiol is sourced from PubChem (CID 175155518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).