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

C16H22BrN3 — CID 66441924

IUPACN-[[1-(2-bromophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccccc2Br)c1C(C)C
InChIInChI=1S/C16H22BrN3/c1-4-9-18-10-13-11-19-20(16(13)12(2)3)15-8-6-5-7-14(15)17/h5-8,11-12,18H,4,9-10H2,1-3H3
InChIKeyHBJHFERZIXRZQO-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.26
Rot. Bonds6

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

N-[[1-(2-bromophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 66441924) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is N-[[1-(2-bromophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-bromophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID66441924
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC NameN-[[1-(2-bromophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccccc2Br)c1C(C)C
InChIInChI=1S/C16H22BrN3/c1-4-9-18-10-13-11-19-20(16(13)12(2)3)15-8-6-5-7-14(15)17/h5-8,11-12,18H,4,9-10H2,1-3H3
InChIKeyHBJHFERZIXRZQO-UHFFFAOYSA-N
XLogP4.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.26
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-(2-methylphenyl)-5-propan-2-ylpyrazol-4-yl]methyl]ethanamine
CID 66442086
N-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
CID 66441251
N-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
CID 66441063
N-[(1-ethyl-5-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 66440933
N-[[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
CID 66439994
N-[[1-(2-bromophenyl)-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66442122
N-[[1-[(2-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]ethanamine
CID 66439602
N-[[1-(2-chlorophenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine
CID 66440099
N-[[1-(2-bromophenyl)-5-(difluoromethyl)pyrazol-4-yl]methyl]cyclopropanamine
CID 66440309
[1-(2-ethylphenyl)-5-propan-2-ylpyrazol-4-yl]methanamine
CID 82293937
N-[[1-(5-bromo-2-pyridinyl)-5-propan-2-ylpyrazol-4-yl]methyl]ethanamine
CID 66440209
N-[[1-(2-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66441880

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2-bromophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine (CID 66441924) is N-[[1-(2-bromophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2-bromophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2-bromophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(-c2ccccc2Br)c1C(C)C.
What is the InChIKey of N-[[1-(2-bromophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is HBJHFERZIXRZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-4-9-18-10-13-11-19-20(16(13)12(2)3)15-8-6-5-7-14(15)17/h5-8,11-12,18H,4,9-10H2,1-3H3.
What are the key properties of N-[[1-(2-bromophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine?
N-[[1-(2-bromophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 336.28 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66441924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).