2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-(propylamino)butan-2-ol

C14H27BrN4O — CID 114665958

IUPAC2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-(propylamino)butan-2-ol
SMILESCCCNCCC(C)(O)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C14H27BrN4O/c1-5-7-16-8-6-14(2,20)13-12(15)11-17-19(13)10-9-18(3)4/h11,16,20H,5-10H2,1-4H3
InChIKeyIMUKUZRWGNWTBG-UHFFFAOYSA-N
MW347.30 g/mol
LogP1.80
Rot. Bonds9

About 2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-(propylamino)butan-2-ol

2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-(propylamino)butan-2-ol (PubChem CID 114665958) has the molecular formula C14H27BrN4O and a molecular weight of 347.30 g/mol. Its IUPAC name is 2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-(propylamino)butan-2-ol.

Molecular Properties

Compound Name2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-(propylamino)butan-2-ol
PubChem CID114665958
Molecular FormulaC14H27BrN4O
Molecular Weight347.30 g/mol
Exact Mass346.14
IUPAC Name2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-(propylamino)butan-2-ol
SMILESCCCNCCC(C)(O)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C14H27BrN4O/c1-5-7-16-8-6-14(2,20)13-12(15)11-17-19(13)10-9-18(3)4/h11,16,20H,5-10H2,1-4H3
InChIKeyIMUKUZRWGNWTBG-UHFFFAOYSA-N
XLogP1.80
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-1-ethylpyrazol-5-yl)-1-(propylamino)propan-2-ol
CID 114666064
2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1,1-dimethoxypropan-2-ol
CID 114636618
2-(4-bromo-1-propylpyrazol-5-yl)-1-(ethylamino)propan-2-ol
CID 114666047
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1-(4-bromophenyl)ethanol
CID 114633471
2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(propylamino)butan-2-ol
CID 114665955
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 114633372
2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-fluoropropan-1-amine
CID 114667784
2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1-(ethylamino)propan-2-ol
CID 114666035
2-(4-bromo-1-methylpyrazol-5-yl)-4-(methylamino)butan-2-ol
CID 114665935
2-(4-bromo-1-propylpyrazol-5-yl)-1-ethoxypropan-2-ol
CID 114638555
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylbutan-1-amine
CID 114667014
N-[1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethyl]propan-1-amine
CID 103517124

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-(propylamino)butan-2-ol?
The IUPAC name of 2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-(propylamino)butan-2-ol (CID 114665958) is 2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-(propylamino)butan-2-ol.
What is the SMILES notation for 2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-(propylamino)butan-2-ol?
The canonical SMILES for 2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-(propylamino)butan-2-ol is CCCNCCC(C)(O)c1c(Br)cnn1CCN(C)C.
What is the InChIKey of 2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-(propylamino)butan-2-ol?
The InChIKey is IMUKUZRWGNWTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrN4O/c1-5-7-16-8-6-14(2,20)13-12(15)11-17-19(13)10-9-18(3)4/h11,16,20H,5-10H2,1-4H3.
What are the key properties of 2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-(propylamino)butan-2-ol?
2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-(propylamino)butan-2-ol has a molecular weight of 347.30 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-(propylamino)butan-2-ol is sourced from PubChem (CID 114665958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).