N-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)propyl]-2-methylpropan-1-amine

C13H24BrN3 — CID 114664018

IUPACN-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)propyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCCc1c(Br)cnn1C(C)C
InChIInChI=1S/C13H24BrN3/c1-10(2)8-15-7-5-6-13-12(14)9-16-17(13)11(3)4/h9-11,15H,5-8H2,1-4H3
InChIKeyFRBHIKZGNYKZEJ-UHFFFAOYSA-N
MW302.26 g/mol
LogP3.40
Rot. Bonds7

About N-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)propyl]-2-methylpropan-1-amine

N-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)propyl]-2-methylpropan-1-amine (PubChem CID 114664018) has the molecular formula C13H24BrN3 and a molecular weight of 302.26 g/mol. Its IUPAC name is N-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)propyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)propyl]-2-methylpropan-1-amine
PubChem CID114664018
Molecular FormulaC13H24BrN3
Molecular Weight302.26 g/mol
Exact Mass301.12
IUPAC NameN-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)propyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCCc1c(Br)cnn1C(C)C
InChIInChI=1S/C13H24BrN3/c1-10(2)8-15-7-5-6-13-12(14)9-16-17(13)11(3)4/h9-11,15H,5-8H2,1-4H3
InChIKeyFRBHIKZGNYKZEJ-UHFFFAOYSA-N
XLogP3.40
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromo-1-propan-2-ylpyrazol-5-yl)butanoic acid
CID 83904327
(Z)-4-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-(2-methylpropyl)pent-3-en-1-amine
CID 114666338
N-[2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethyl]-2-methylpropan-1-amine
CID 114662828
3-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methylpropan-1-amine
CID 114663927
4-(4-bromopyrazol-1-yl)-N-(2-methylpropyl)pentan-1-amine
CID 62442513
3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-methylpropanoic acid
CID 83845216
N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohexyl]methyl]-2-methylpropan-1-amine
CID 114667269
(E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-(2-methylpropyl)but-3-en-1-amine
CID 114666268
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 114664544
N-methyl-3-(1-propan-2-yl-5-propylpyrazol-4-yl)propan-1-amine
CID 105481361
N-[2-(4-bromopyrazol-1-yl)ethyl]-2-methylpropan-1-amine
CID 62442905
2-methyl-N-[3-(5-propan-2-yl-1,3-oxazol-2-yl)propyl]propan-1-amine
CID 65185038

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)propyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)propyl]-2-methylpropan-1-amine (CID 114664018) is N-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)propyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)propyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)propyl]-2-methylpropan-1-amine is CC(C)CNCCCc1c(Br)cnn1C(C)C.
What is the InChIKey of N-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)propyl]-2-methylpropan-1-amine?
The InChIKey is FRBHIKZGNYKZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3/c1-10(2)8-15-7-5-6-13-12(14)9-16-17(13)11(3)4/h9-11,15H,5-8H2,1-4H3.
What are the key properties of N-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)propyl]-2-methylpropan-1-amine?
N-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)propyl]-2-methylpropan-1-amine has a molecular weight of 302.26 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)propyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114664018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).