1-(4-bromo-1-propylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine

C12H22BrN3O — CID 103029378

IUPAC1-(4-bromo-1-propylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine
SMILESCCCn1ncc(Br)c1C(N)CC(C)(C)OC
InChIInChI=1S/C12H22BrN3O/c1-5-6-16-11(9(13)8-15-16)10(14)7-12(2,3)17-4/h8,10H,5-7,14H2,1-4H3
InChIKeyFJWRBRYRGFEUHR-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.87
Rot. Bonds6

About 1-(4-bromo-1-propylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine

1-(4-bromo-1-propylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine (PubChem CID 103029378) has the molecular formula C12H22BrN3O and a molecular weight of 304.23 g/mol. Its IUPAC name is 1-(4-bromo-1-propylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-1-propylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine
PubChem CID103029378
Molecular FormulaC12H22BrN3O
Molecular Weight304.23 g/mol
Exact Mass303.09
IUPAC Name1-(4-bromo-1-propylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine
SMILESCCCn1ncc(Br)c1C(N)CC(C)(C)OC
InChIInChI=1S/C12H22BrN3O/c1-5-6-16-11(9(13)8-15-16)10(14)7-12(2,3)17-4/h8,10H,5-7,14H2,1-4H3
InChIKeyFJWRBRYRGFEUHR-UHFFFAOYSA-N
XLogP2.87
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine?
The IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine (CID 103029378) is 1-(4-bromo-1-propylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine.
What is the SMILES notation for 1-(4-bromo-1-propylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine?
The canonical SMILES for 1-(4-bromo-1-propylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine is CCCn1ncc(Br)c1C(N)CC(C)(C)OC.
What is the InChIKey of 1-(4-bromo-1-propylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine?
The InChIKey is FJWRBRYRGFEUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3O/c1-5-6-16-11(9(13)8-15-16)10(14)7-12(2,3)17-4/h8,10H,5-7,14H2,1-4H3.
What are the key properties of 1-(4-bromo-1-propylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine?
1-(4-bromo-1-propylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine has a molecular weight of 304.23 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine is sourced from PubChem (CID 103029378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).