1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]propan-2-amine

C10H18BrN3OS — CID 81189891

IUPAC1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]propan-2-amine
SMILESCCn1nc(C)c(Br)c1CS(=O)CC(C)N
InChIInChI=1S/C10H18BrN3OS/c1-4-14-9(10(11)8(3)13-14)6-16(15)5-7(2)12/h7H,4-6,12H2,1-3H3
InChIKeyQOONKBXFPLTCMF-UHFFFAOYSA-N
MW308.25 g/mol
LogP1.57
Rot. Bonds5

About 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]propan-2-amine

1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]propan-2-amine (PubChem CID 81189891) has the molecular formula C10H18BrN3OS and a molecular weight of 308.25 g/mol. Its IUPAC name is 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]propan-2-amine.

Molecular Properties

Compound Name1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]propan-2-amine
PubChem CID81189891
Molecular FormulaC10H18BrN3OS
Molecular Weight308.25 g/mol
Exact Mass307.04
IUPAC Name1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]propan-2-amine
SMILESCCn1nc(C)c(Br)c1CS(=O)CC(C)N
InChIInChI=1S/C10H18BrN3OS/c1-4-14-9(10(11)8(3)13-14)6-16(15)5-7(2)12/h7H,4-6,12H2,1-3H3
InChIKeyQOONKBXFPLTCMF-UHFFFAOYSA-N
XLogP1.57
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]butanoic acid
CID 105355449
7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyloctan-2-one
CID 116574171
1-[(1,3-diethylpyrazol-5-yl)methylsulfinyl]propan-2-amine
CID 81190010
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-amine
CID 104998240
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol
CID 112743442
4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane
CID 142228574
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4-methylpentan-2-amine
CID 116719727
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline
CID 81176081
4-bromo-5-[3-bromo-2-(bromomethyl)propyl]-1-ethyl-3-methylpyrazole
CID 79453099
3-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-one
CID 116593988
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]propane-1,3-diol
CID 79450163
1-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-methylpropan-2-amine
CID 104555001

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]propan-2-amine?
The IUPAC name of 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]propan-2-amine (CID 81189891) is 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]propan-2-amine.
What is the SMILES notation for 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]propan-2-amine?
The canonical SMILES for 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]propan-2-amine is CCn1nc(C)c(Br)c1CS(=O)CC(C)N.
What is the InChIKey of 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]propan-2-amine?
The InChIKey is QOONKBXFPLTCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrN3OS/c1-4-14-9(10(11)8(3)13-14)6-16(15)5-7(2)12/h7H,4-6,12H2,1-3H3.
What are the key properties of 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]propan-2-amine?
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]propan-2-amine has a molecular weight of 308.25 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]propan-2-amine is sourced from PubChem (CID 81189891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).