N-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine

C14H18ClN3 — CID 79485212

IUPACN-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(C)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3/c1-3-8-16-9-12-10-18(2)17-14(12)11-4-6-13(15)7-5-11/h4-7,10,16H,3,8-9H2,1-2H3
InChIKeyAFACGHFRNUHGKG-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.24
Rot. Bonds5

About N-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine

N-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 79485212) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID79485212
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC NameN-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(C)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3/c1-3-8-16-9-12-10-18(2)17-14(12)11-4-6-13(15)7-5-11/h4-7,10,16H,3,8-9H2,1-2H3
InChIKeyAFACGHFRNUHGKG-UHFFFAOYSA-N
XLogP3.24
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.24
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-[[3-(4-bromophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79484462
N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propan-1-amine
CID 78971667
1-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine
CID 39096770
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 34748017
[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methanol
CID 39095867
N-[[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 83128228
N-[[3-(3-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79485373
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 4538755
N-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]propan-1-amine
CID 66007460
1-[3-(4-ethylphenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine
CID 39096752
2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine
CID 119112489
N-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79484379

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine (CID 79485212) is N-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(C)nc1-c1ccc(Cl)cc1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is AFACGHFRNUHGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-3-8-16-9-12-10-18(2)17-14(12)11-4-6-13(15)7-5-11/h4-7,10,16H,3,8-9H2,1-2H3.
What are the key properties of N-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
N-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 263.77 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 79485212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).