5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-ethyl-2-(ethylamino)pentanoic acid

C14H24BrN3O2 — CID 106806652

IUPAC5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-ethyl-2-(ethylamino)pentanoic acid
SMILESCCNC(CC)(CCCn1nc(C)c(Br)c1C)C(=O)O
InChIInChI=1S/C14H24BrN3O2/c1-5-14(13(19)20,16-6-2)8-7-9-18-11(4)12(15)10(3)17-18/h16H,5-9H2,1-4H3,(H,19,20)
InChIKeyIAEGJWCQFLUYDF-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.89
Rot. Bonds8

About 5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-ethyl-2-(ethylamino)pentanoic acid

5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-ethyl-2-(ethylamino)pentanoic acid (PubChem CID 106806652) has the molecular formula C14H24BrN3O2 and a molecular weight of 346.27 g/mol. Its IUPAC name is 5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-ethyl-2-(ethylamino)pentanoic acid.

Molecular Properties

Compound Name5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-ethyl-2-(ethylamino)pentanoic acid
PubChem CID106806652
Molecular FormulaC14H24BrN3O2
Molecular Weight346.27 g/mol
Exact Mass345.11
IUPAC Name5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-ethyl-2-(ethylamino)pentanoic acid
SMILESCCNC(CC)(CCCn1nc(C)c(Br)c1C)C(=O)O
InChIInChI=1S/C14H24BrN3O2/c1-5-14(13(19)20,16-6-2)8-7-9-18-11(4)12(15)10(3)17-18/h16H,5-9H2,1-4H3,(H,19,20)
InChIKeyIAEGJWCQFLUYDF-UHFFFAOYSA-N
XLogP2.89
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-bromo-3,5-dimethylpyrazol-1-yl)pentanoic acid
CID 62129898
methyl 2-amino-5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate
CID 62130453
4-bromo-1-decyl-3,5-dimethylpyrazole
CID 63428341
4-bromo-1-(3-ethylsulfanylpropyl)-3,5-dimethylpyrazole
CID 115651017
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 19561544
ethyl 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)-2-methylpropanoate
CID 62130469
2-ethyl-2-(ethylamino)-5-propylsulfanylpentanoic acid
CID 106807288
ethyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)butanoate
CID 62129434
5-(2,6-dimethylpiperidin-1-yl)-2-ethyl-2-(ethylamino)pentanoic acid
CID 106805693
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propylamino)butanoic acid
CID 63039957
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylpropanamide
CID 19561601
3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoate
CID 4753296

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-ethyl-2-(ethylamino)pentanoic acid?
The IUPAC name of 5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-ethyl-2-(ethylamino)pentanoic acid (CID 106806652) is 5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-ethyl-2-(ethylamino)pentanoic acid.
What is the SMILES notation for 5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-ethyl-2-(ethylamino)pentanoic acid?
The canonical SMILES for 5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-ethyl-2-(ethylamino)pentanoic acid is CCNC(CC)(CCCn1nc(C)c(Br)c1C)C(=O)O.
What is the InChIKey of 5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-ethyl-2-(ethylamino)pentanoic acid?
The InChIKey is IAEGJWCQFLUYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O2/c1-5-14(13(19)20,16-6-2)8-7-9-18-11(4)12(15)10(3)17-18/h16H,5-9H2,1-4H3,(H,19,20).
What are the key properties of 5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-ethyl-2-(ethylamino)pentanoic acid?
5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-ethyl-2-(ethylamino)pentanoic acid has a molecular weight of 346.27 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-ethyl-2-(ethylamino)pentanoic acid is sourced from PubChem (CID 106806652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).