N-[[1-(4-bromo-2-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]propan-1-amine

C17H22BrN3 — CID 104509066

IUPACN-[[1-(4-bromo-2-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc(Br)cc2C)c1C1CC1
InChIInChI=1S/C17H22BrN3/c1-3-8-19-10-14-11-20-21(17(14)13-4-5-13)16-7-6-15(18)9-12(16)2/h6-7,9,11,13,19H,3-5,8,10H2,1-2H3
InChIKeyMJTBRBSXDDDBQM-UHFFFAOYSA-N
MW348.29 g/mol
LogP4.32
Rot. Bonds6

About N-[[1-(4-bromo-2-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]propan-1-amine

N-[[1-(4-bromo-2-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 104509066) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is N-[[1-(4-bromo-2-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(4-bromo-2-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID104509066
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC NameN-[[1-(4-bromo-2-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc(Br)cc2C)c1C1CC1
InChIInChI=1S/C17H22BrN3/c1-3-8-19-10-14-11-20-21(17(14)13-4-5-13)16-7-6-15(18)9-12(16)2/h6-7,9,11,13,19H,3-5,8,10H2,1-2H3
InChIKeyMJTBRBSXDDDBQM-UHFFFAOYSA-N
XLogP4.32
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
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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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromo-2-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(4-bromo-2-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]propan-1-amine (CID 104509066) is N-[[1-(4-bromo-2-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(4-bromo-2-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(4-bromo-2-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(-c2ccc(Br)cc2C)c1C1CC1.
What is the InChIKey of N-[[1-(4-bromo-2-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is MJTBRBSXDDDBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c1-3-8-19-10-14-11-20-21(17(14)13-4-5-13)16-7-6-15(18)9-12(16)2/h6-7,9,11,13,19H,3-5,8,10H2,1-2H3.
What are the key properties of N-[[1-(4-bromo-2-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]propan-1-amine?
N-[[1-(4-bromo-2-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 348.29 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromo-2-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 104509066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).