N-[[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine

C16H23N3 — CID 55111012

IUPACN-[[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(Cc2cc(C)cc(C)c2)c1
InChIInChI=1S/C16H23N3/c1-4-5-17-9-16-10-18-19(12-16)11-15-7-13(2)6-14(3)8-15/h6-8,10,12,17H,4-5,9,11H2,1-3H3
InChIKeyGJAMVXDBUCQUPD-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.05
Rot. Bonds6

About N-[[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine

N-[[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 55111012) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is N-[[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
PubChem CID55111012
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC NameN-[[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(Cc2cc(C)cc(C)c2)c1
InChIInChI=1S/C16H23N3/c1-4-5-17-9-16-10-18-19(12-16)11-15-7-13(2)6-14(3)8-15/h6-8,10,12,17H,4-5,9,11H2,1-3H3
InChIKeyGJAMVXDBUCQUPD-UHFFFAOYSA-N
XLogP3.05
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.05
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)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62730305
N-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405935
N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62729753
N-[[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methyl]propan-1-amine
CID 64567805
N-[[1-(2-methylpentyl)pyrazol-4-yl]methyl]propan-1-amine
CID 62731753
1-(3,5-dimethylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 54979175
N-[[1-[(2-chloro-4-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62730307
N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62731938
N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 61270975
N-[[1-[(2,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 62731772
N-[[1-[(1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 62222161
N-[[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 105375094

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine (CID 55111012) is N-[[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(Cc2cc(C)cc(C)c2)c1.
What is the InChIKey of N-[[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is GJAMVXDBUCQUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-4-5-17-9-16-10-18-19(12-16)11-15-7-13(2)6-14(3)8-15/h6-8,10,12,17H,4-5,9,11H2,1-3H3.
What are the key properties of N-[[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine?
N-[[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 257.38 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 55111012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).