N-[[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine

C17H24BrN3 — CID 66439994

IUPACN-[[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(Cc2ccc(Br)cc2)c1C(C)C
InChIInChI=1S/C17H24BrN3/c1-4-9-19-10-15-11-20-21(17(15)13(2)3)12-14-5-7-16(18)8-6-14/h5-8,11,13,19H,4,9-10,12H2,1-3H3
InChIKeyOTNGEOBIYHHXEW-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.32
Rot. Bonds7

About N-[[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine

N-[[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 66439994) has the molecular formula C17H24BrN3 and a molecular weight of 350.30 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID66439994
Molecular FormulaC17H24BrN3
Molecular Weight350.30 g/mol
Exact Mass349.12
IUPAC NameN-[[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(Cc2ccc(Br)cc2)c1C(C)C
InChIInChI=1S/C17H24BrN3/c1-4-9-19-10-15-11-20-21(17(15)13(2)3)12-14-5-7-16(18)8-6-14/h5-8,11,13,19H,4,9-10,12H2,1-3H3
InChIKeyOTNGEOBIYHHXEW-UHFFFAOYSA-N
XLogP4.32
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.32
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-ethyl-5-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 66440933
[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methanamine
CID 66442606
N-[(1-benzyl-5-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 66439681
1-[1-[(4-fluorophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]-N-methylmethanamine
CID 66442394
N-[[1-[(2-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]ethanamine
CID 66439602
N-[[1-(2-methylsulfonylethyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
CID 66441610
N-[[1-(2-bromophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
CID 66441924
4-(bromomethyl)-1-[(4-methylphenyl)methyl]-5-propan-2-ylpyrazole
CID 66438814
N-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
CID 66441063
1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazole-4-carboxylic acid
CID 55171648
N-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
CID 66441251
4-(bromomethyl)-1-[(3-bromophenyl)methyl]-5-propan-2-ylpyrazole
CID 66437746

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine (CID 66439994) is N-[[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(Cc2ccc(Br)cc2)c1C(C)C.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is OTNGEOBIYHHXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3/c1-4-9-19-10-15-11-20-21(17(15)13(2)3)12-14-5-7-16(18)8-6-14/h5-8,11,13,19H,4,9-10,12H2,1-3H3.
What are the key properties of N-[[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine?
N-[[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 350.30 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66439994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).