1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine

C14H26BrN3O2S — CID 105000204

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1c(Br)c(C)nn1C)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C14H26BrN3O2S/c1-7-8-16-12(14(3,4)21(6,19)20)9-11-13(15)10(2)17-18(11)5/h12,16H,7-9H2,1-6H3
InChIKeyPWWANFWARRXOCL-UHFFFAOYSA-N
MW380.35 g/mol
LogP2.22
Rot. Bonds7

About 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine (PubChem CID 105000204) has the molecular formula C14H26BrN3O2S and a molecular weight of 380.35 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
PubChem CID105000204
Molecular FormulaC14H26BrN3O2S
Molecular Weight380.35 g/mol
Exact Mass379.09
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1c(Br)c(C)nn1C)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C14H26BrN3O2S/c1-7-8-16-12(14(3,4)21(6,19)20)9-11-13(15)10(2)17-18(11)5/h12,16H,7-9H2,1-6H3
InChIKeyPWWANFWARRXOCL-UHFFFAOYSA-N
XLogP2.22
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
CID 104996518
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
CID 79064714
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-propyl-3-(thian-4-yl)propan-2-amine
CID 105160914
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonyl-N-propylpropan-2-amine
CID 115649886
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-N,3-N-diethyl-2-N,3-dimethylpentane-2,3-diamine
CID 79058069
[1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-yl]hydrazine
CID 105245331
N-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-methylfuran-3-yl)ethyl]propan-1-amine
CID 105000320
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyloctan-2-amine
CID 105000232
N-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-methyloxolan-2-yl)ethyl]propan-1-amine
CID 105000367
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
CID 116661958
N-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 105000467
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(1,3-dioxolan-2-yl)-N-ethylpropan-2-amine
CID 103546899

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine (CID 105000204) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine is CCCNC(Cc1c(Br)c(C)nn1C)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine?
The InChIKey is PWWANFWARRXOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BrN3O2S/c1-7-8-16-12(14(3,4)21(6,19)20)9-11-13(15)10(2)17-18(11)5/h12,16H,7-9H2,1-6H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine has a molecular weight of 380.35 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine is sourced from PubChem (CID 105000204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).