4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propylamino)butanoic acid

C12H20BrN3O2 — CID 63039957

IUPAC4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propylamino)butanoic acid
SMILESCCCNC(CCn1nc(C)c(Br)c1C)C(=O)O
InChIInChI=1S/C12H20BrN3O2/c1-4-6-14-10(12(17)18)5-7-16-9(3)11(13)8(2)15-16/h10,14H,4-7H2,1-3H3,(H,17,18)
InChIKeyDVLCHCNMIHQERN-UHFFFAOYSA-N
MW318.22 g/mol
LogP2.11
Rot. Bonds7

About 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propylamino)butanoic acid

4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propylamino)butanoic acid (PubChem CID 63039957) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propylamino)butanoic acid
PubChem CID63039957
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propylamino)butanoic acid
SMILESCCCNC(CCn1nc(C)c(Br)c1C)C(=O)O
InChIInChI=1S/C12H20BrN3O2/c1-4-6-14-10(12(17)18)5-7-16-9(3)11(13)8(2)15-16/h10,14H,4-7H2,1-3H3,(H,17,18)
InChIKeyDVLCHCNMIHQERN-UHFFFAOYSA-N
XLogP2.11
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(ethylamino)-4-(3,4,5-trimethylpyrazol-1-yl)butanoic acid
CID 63040881
2-acetamido-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
CID 64581304
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propan-2-ylamino)propanoic acid
CID 55038757
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylpropanamide
CID 19561601
N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]butan-2-amine
CID 62565845
4-bromo-1-decyl-3,5-dimethylpyrazole
CID 63428341
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)butanenitrile
CID 63028573
5-(4-bromo-3,5-dimethylpyrazol-1-yl)pentanoic acid
CID 62129898
3-(4,5-dimethylimidazol-1-yl)-2-(propylamino)propanoic acid
CID 62350091
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165495511
3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoate
CID 4753296
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylacetamide
CID 19525673

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propylamino)butanoic acid?
The IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propylamino)butanoic acid (CID 63039957) is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propylamino)butanoic acid?
The canonical SMILES for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propylamino)butanoic acid is CCCNC(CCn1nc(C)c(Br)c1C)C(=O)O.
What is the InChIKey of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propylamino)butanoic acid?
The InChIKey is DVLCHCNMIHQERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2/c1-4-6-14-10(12(17)18)5-7-16-9(3)11(13)8(2)15-16/h10,14H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propylamino)butanoic acid?
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propylamino)butanoic acid has a molecular weight of 318.22 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propylamino)butanoic acid is sourced from PubChem (CID 63039957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).