[4-bromo-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methoxy-tert-butyl-dimethyl-λ4-sulfane

C16H29BrN2O2S — CID 155744069

IUPAC[4-bromo-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methoxy-tert-butyl-dimethyl-λ4-sulfane
SMILESCc1c(Br)c(COS(C)(C)C(C)(C)C)nn1C1CCCCO1
InChIInChI=1S/C16H29BrN2O2S/c1-12-15(17)13(11-21-22(5,6)16(2,3)4)18-19(12)14-9-7-8-10-20-14/h14H,7-11H2,1-6H3
InChIKeyBOIMIQMQCMOTFS-UHFFFAOYSA-N
MW393.39 g/mol
LogP4.95
Rot. Bonds4

About [4-bromo-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methoxy-tert-butyl-dimethyl-λ4-sulfane

[4-bromo-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methoxy-tert-butyl-dimethyl-λ4-sulfane (PubChem CID 155744069) has the molecular formula C16H29BrN2O2S and a molecular weight of 393.39 g/mol. Its IUPAC name is [4-bromo-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methoxy-tert-butyl-dimethyl-λ4-sulfane.

Molecular Properties

Compound Name[4-bromo-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methoxy-tert-butyl-dimethyl-λ4-sulfane
PubChem CID155744069
Molecular FormulaC16H29BrN2O2S
Molecular Weight393.39 g/mol
Exact Mass392.11
IUPAC Name[4-bromo-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methoxy-tert-butyl-dimethyl-λ4-sulfane
SMILESCc1c(Br)c(COS(C)(C)C(C)(C)C)nn1C1CCCCO1
InChIInChI=1S/C16H29BrN2O2S/c1-12-15(17)13(11-21-22(5,6)16(2,3)4)18-19(12)14-9-7-8-10-20-14/h14H,7-11H2,1-6H3
InChIKeyBOIMIQMQCMOTFS-UHFFFAOYSA-N
XLogP4.95
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methoxy-tert-butyl-dimethyl-λ4-sulfane?
The IUPAC name of [4-bromo-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methoxy-tert-butyl-dimethyl-λ4-sulfane (CID 155744069) is [4-bromo-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methoxy-tert-butyl-dimethyl-λ4-sulfane.
What is the SMILES notation for [4-bromo-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methoxy-tert-butyl-dimethyl-λ4-sulfane?
The canonical SMILES for [4-bromo-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methoxy-tert-butyl-dimethyl-λ4-sulfane is Cc1c(Br)c(COS(C)(C)C(C)(C)C)nn1C1CCCCO1.
What is the InChIKey of [4-bromo-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methoxy-tert-butyl-dimethyl-λ4-sulfane?
The InChIKey is BOIMIQMQCMOTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BrN2O2S/c1-12-15(17)13(11-21-22(5,6)16(2,3)4)18-19(12)14-9-7-8-10-20-14/h14H,7-11H2,1-6H3.
What are the key properties of [4-bromo-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methoxy-tert-butyl-dimethyl-λ4-sulfane?
[4-bromo-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methoxy-tert-butyl-dimethyl-λ4-sulfane has a molecular weight of 393.39 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methoxy-tert-butyl-dimethyl-λ4-sulfane is sourced from PubChem (CID 155744069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).