3-(4-bromo-1-propylpyrazol-5-yl)-2-methyl-N-propylbutan-1-amine

C14H26BrN3 — CID 114666827

IUPAC3-(4-bromo-1-propylpyrazol-5-yl)-2-methyl-N-propylbutan-1-amine
SMILESCCCNCC(C)C(C)c1c(Br)cnn1CCC
InChIInChI=1S/C14H26BrN3/c1-5-7-16-9-11(3)12(4)14-13(15)10-17-18(14)8-6-2/h10-12,16H,5-9H2,1-4H3
InChIKeyBLBNYPDHHULAHT-UHFFFAOYSA-N
MW316.29 g/mol
LogP3.79
Rot. Bonds8

About 3-(4-bromo-1-propylpyrazol-5-yl)-2-methyl-N-propylbutan-1-amine

3-(4-bromo-1-propylpyrazol-5-yl)-2-methyl-N-propylbutan-1-amine (PubChem CID 114666827) has the molecular formula C14H26BrN3 and a molecular weight of 316.29 g/mol. Its IUPAC name is 3-(4-bromo-1-propylpyrazol-5-yl)-2-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-1-propylpyrazol-5-yl)-2-methyl-N-propylbutan-1-amine
PubChem CID114666827
Molecular FormulaC14H26BrN3
Molecular Weight316.29 g/mol
Exact Mass315.13
IUPAC Name3-(4-bromo-1-propylpyrazol-5-yl)-2-methyl-N-propylbutan-1-amine
SMILESCCCNCC(C)C(C)c1c(Br)cnn1CCC
InChIInChI=1S/C14H26BrN3/c1-5-7-16-9-11(3)12(4)14-13(15)10-17-18(14)8-6-2/h10-12,16H,5-9H2,1-4H3
InChIKeyBLBNYPDHHULAHT-UHFFFAOYSA-N
XLogP3.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 53.79
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

N-[1-(4-bromo-1-propylpyrazol-5-yl)ethyl]propan-1-amine
CID 114647831
3-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-methyl-N-propylbutan-1-amine
CID 114666830
1-(4-bromo-1-propylpyrazol-5-yl)-2,3-dimethyl-N-propylbutan-1-amine
CID 105041187
1-(4-bromo-1-propylpyrazol-5-yl)-N,2-dimethylbutan-1-amine
CID 114651699
1-(4-bromo-1-propylpyrazol-5-yl)-4-methyl-N-propylpentan-1-amine
CID 114648750
[1-(4-bromo-1-propylpyrazol-5-yl)-2-methylpropyl]hydrazine
CID 105199703
4-bromo-5-(4-chloropentan-2-yl)-1-propylpyrazole
CID 114665550
4-(4-bromo-1-propylpyrazol-5-yl)pentan-2-amine
CID 114664574
N-[(4-bromo-1-propylpyrazol-5-yl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 114654562
N-[3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylbutyl]cyclopropanamine
CID 114666856
N-[(4-bromo-1-propylpyrazol-5-yl)-(thiadiazol-5-yl)methyl]propan-1-amine
CID 105183524
N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine
CID 114653524

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1-propylpyrazol-5-yl)-2-methyl-N-propylbutan-1-amine?
The IUPAC name of 3-(4-bromo-1-propylpyrazol-5-yl)-2-methyl-N-propylbutan-1-amine (CID 114666827) is 3-(4-bromo-1-propylpyrazol-5-yl)-2-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 3-(4-bromo-1-propylpyrazol-5-yl)-2-methyl-N-propylbutan-1-amine?
The canonical SMILES for 3-(4-bromo-1-propylpyrazol-5-yl)-2-methyl-N-propylbutan-1-amine is CCCNCC(C)C(C)c1c(Br)cnn1CCC.
What is the InChIKey of 3-(4-bromo-1-propylpyrazol-5-yl)-2-methyl-N-propylbutan-1-amine?
The InChIKey is BLBNYPDHHULAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BrN3/c1-5-7-16-9-11(3)12(4)14-13(15)10-17-18(14)8-6-2/h10-12,16H,5-9H2,1-4H3.
What are the key properties of 3-(4-bromo-1-propylpyrazol-5-yl)-2-methyl-N-propylbutan-1-amine?
3-(4-bromo-1-propylpyrazol-5-yl)-2-methyl-N-propylbutan-1-amine has a molecular weight of 316.29 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-propylpyrazol-5-yl)-2-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 114666827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).