1-(4-bromo-1-propylpyrazol-5-yl)-3-(tert-butylamino)propan-1-one

C13H22BrN3O — CID 114668606

IUPAC1-(4-bromo-1-propylpyrazol-5-yl)-3-(tert-butylamino)propan-1-one
SMILESCCCn1ncc(Br)c1C(=O)CCNC(C)(C)C
InChIInChI=1S/C13H22BrN3O/c1-5-8-17-12(10(14)9-16-17)11(18)6-7-15-13(2,3)4/h9,15H,5-8H2,1-4H3
InChIKeyUIJRUWZSBNODMB-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.02
Rot. Bonds6

About 1-(4-bromo-1-propylpyrazol-5-yl)-3-(tert-butylamino)propan-1-one

1-(4-bromo-1-propylpyrazol-5-yl)-3-(tert-butylamino)propan-1-one (PubChem CID 114668606) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is 1-(4-bromo-1-propylpyrazol-5-yl)-3-(tert-butylamino)propan-1-one.

Molecular Properties

Compound Name1-(4-bromo-1-propylpyrazol-5-yl)-3-(tert-butylamino)propan-1-one
PubChem CID114668606
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name1-(4-bromo-1-propylpyrazol-5-yl)-3-(tert-butylamino)propan-1-one
SMILESCCCn1ncc(Br)c1C(=O)CCNC(C)(C)C
InChIInChI=1S/C13H22BrN3O/c1-5-8-17-12(10(14)9-16-17)11(18)6-7-15-13(2,3)4/h9,15H,5-8H2,1-4H3
InChIKeyUIJRUWZSBNODMB-UHFFFAOYSA-N
XLogP3.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-propylpyrazol-5-yl)-2-(ethylamino)ethanone
CID 114668844
1-(4-bromo-1-propylpyrazol-5-yl)-2-(dimethylamino)ethanone
CID 114641322
2-anilino-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
CID 114668471
1-(4-bromo-1-propylpyrazol-5-yl)but-3-en-1-one
CID 114642443
6-amino-1-(4-bromo-1-propylpyrazol-5-yl)-4-methylhexan-1-one
CID 114669755
1-(4-bromo-1-propylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 103543836
3-amino-1-(4-bromo-1-propylpyrazol-5-yl)pentan-1-one
CID 114671080
1-(4-bromo-1-propylpyrazol-5-yl)-2-ethoxy-2-methylpropan-1-one
CID 114642631
2-(4-bromophenyl)-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
CID 114638949
1-(4-bromo-1-propylpyrazol-5-yl)-2-(prop-2-enylamino)ethanone
CID 114670151
(4-bromo-1-propylpyrazol-5-yl)-(4-tert-butylphenyl)methanone
CID 115804503
1-(4-bromo-1-propylpyrazol-5-yl)-2-methoxy-2-methylbutan-1-one
CID 114642645

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-3-(tert-butylamino)propan-1-one?
The IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-3-(tert-butylamino)propan-1-one (CID 114668606) is 1-(4-bromo-1-propylpyrazol-5-yl)-3-(tert-butylamino)propan-1-one.
What is the SMILES notation for 1-(4-bromo-1-propylpyrazol-5-yl)-3-(tert-butylamino)propan-1-one?
The canonical SMILES for 1-(4-bromo-1-propylpyrazol-5-yl)-3-(tert-butylamino)propan-1-one is CCCn1ncc(Br)c1C(=O)CCNC(C)(C)C.
What is the InChIKey of 1-(4-bromo-1-propylpyrazol-5-yl)-3-(tert-butylamino)propan-1-one?
The InChIKey is UIJRUWZSBNODMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-5-8-17-12(10(14)9-16-17)11(18)6-7-15-13(2,3)4/h9,15H,5-8H2,1-4H3.
What are the key properties of 1-(4-bromo-1-propylpyrazol-5-yl)-3-(tert-butylamino)propan-1-one?
1-(4-bromo-1-propylpyrazol-5-yl)-3-(tert-butylamino)propan-1-one has a molecular weight of 316.24 g/mol, XLogP of 3.02, 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-(tert-butylamino)propan-1-one is sourced from PubChem (CID 114668606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).