5-[[(S)-(5-bromo-2-methoxyphenyl)methylsulfinyl]methyl]-1-methylpyrazole

C13H15BrN2O2S — CID 99588108

IUPAC5-[[(S)-(5-bromo-2-methoxyphenyl)methylsulfinyl]methyl]-1-methylpyrazole
SMILESCOc1ccc(Br)cc1C[S@](=O)Cc1ccnn1C
InChIInChI=1S/C13H15BrN2O2S/c1-16-12(5-6-15-16)9-19(17)8-10-7-11(14)3-4-13(10)18-2/h3-7H,8-9H2,1-2H3/t19-/m0/s1
InChIKeyCOQWFNZOTQZRAO-IBGZPJMESA-N
MW343.25 g/mol
LogP2.64
Rot. Bonds5

About 5-[[(S)-(5-bromo-2-methoxyphenyl)methylsulfinyl]methyl]-1-methylpyrazole

5-[[(S)-(5-bromo-2-methoxyphenyl)methylsulfinyl]methyl]-1-methylpyrazole (PubChem CID 99588108) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 5-[[(S)-(5-bromo-2-methoxyphenyl)methylsulfinyl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name5-[[(S)-(5-bromo-2-methoxyphenyl)methylsulfinyl]methyl]-1-methylpyrazole
PubChem CID99588108
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name5-[[(S)-(5-bromo-2-methoxyphenyl)methylsulfinyl]methyl]-1-methylpyrazole
SMILESCOc1ccc(Br)cc1C[S@](=O)Cc1ccnn1C
InChIInChI=1S/C13H15BrN2O2S/c1-16-12(5-6-15-16)9-19(17)8-10-7-11(14)3-4-13(10)18-2/h3-7H,8-9H2,1-2H3/t19-/m0/s1
InChIKeyCOQWFNZOTQZRAO-IBGZPJMESA-N
XLogP2.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 105110600
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3-[(5-bromo-2-methoxyphenyl)methylsulfinylmethyl]azetidine
CID 81198364
5-[(4-bromo-2-fluorophenyl)methyl]-1-methylpyrazole
CID 66657454
3-methoxy-4-[(2-methylpyrazol-3-yl)methyl]aniline
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CID 114555647
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
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2-(5-bromo-2-methoxyphenyl)-1-(2-methyltriazol-4-yl)ethanol
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3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline
CID 81191222
2-(5-bromo-2-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105083638
3,4-dimethoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 19619255
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CID 103020512

Frequently Asked Questions

What is the IUPAC name of 5-[[(S)-(5-bromo-2-methoxyphenyl)methylsulfinyl]methyl]-1-methylpyrazole?
The IUPAC name of 5-[[(S)-(5-bromo-2-methoxyphenyl)methylsulfinyl]methyl]-1-methylpyrazole (CID 99588108) is 5-[[(S)-(5-bromo-2-methoxyphenyl)methylsulfinyl]methyl]-1-methylpyrazole.
What is the SMILES notation for 5-[[(S)-(5-bromo-2-methoxyphenyl)methylsulfinyl]methyl]-1-methylpyrazole?
The canonical SMILES for 5-[[(S)-(5-bromo-2-methoxyphenyl)methylsulfinyl]methyl]-1-methylpyrazole is COc1ccc(Br)cc1C[S@](=O)Cc1ccnn1C.
What is the InChIKey of 5-[[(S)-(5-bromo-2-methoxyphenyl)methylsulfinyl]methyl]-1-methylpyrazole?
The InChIKey is COQWFNZOTQZRAO-IBGZPJMESA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-16-12(5-6-15-16)9-19(17)8-10-7-11(14)3-4-13(10)18-2/h3-7H,8-9H2,1-2H3/t19-/m0/s1.
What are the key properties of 5-[[(S)-(5-bromo-2-methoxyphenyl)methylsulfinyl]methyl]-1-methylpyrazole?
5-[[(S)-(5-bromo-2-methoxyphenyl)methylsulfinyl]methyl]-1-methylpyrazole has a molecular weight of 343.25 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(S)-(5-bromo-2-methoxyphenyl)methylsulfinyl]methyl]-1-methylpyrazole is sourced from PubChem (CID 99588108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).