N-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine

C14H17Cl2N3 — CID 54982311

IUPACN-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C14H17Cl2N3/c1-3-6-17-8-11-9-18-19(10(11)2)12-4-5-13(15)14(16)7-12/h4-5,7,9,17H,3,6,8H2,1-2H3
InChIKeyBXZVTYBUCGTERD-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.99
Rot. Bonds5

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

N-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 54982311) has the molecular formula C14H17Cl2N3 and a molecular weight of 298.22 g/mol. Its IUPAC name is N-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID54982311
Molecular FormulaC14H17Cl2N3
Molecular Weight298.22 g/mol
Exact Mass297.08
IUPAC NameN-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C14H17Cl2N3/c1-3-6-17-8-11-9-18-19(10(11)2)12-4-5-13(15)14(16)7-12/h4-5,7,9,17H,3,6,8H2,1-2H3
InChIKeyBXZVTYBUCGTERD-UHFFFAOYSA-N
XLogP3.99
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.99
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-(3-chloro-4-methylphenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine
CID 66441050
N-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]cyclopropanamine
CID 54982355
N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine
CID 82527899
N-[[1-(4-chloro-3-fluorophenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine
CID 79132548
N-[[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 107447364
N-[[1-(4-chloro-3-fluorophenyl)-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 79149914
N-[[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]ethanamine
CID 54982022
N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine
CID 82527897
N-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]ethanamine
CID 66440038
1-[1-(3,4-dichlorophenyl)-5-ethylpyrazol-4-yl]-N-methylmethanamine
CID 66441666
N-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
CID 66441063
N-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine
CID 66439641

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine (CID 54982311) is N-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(-c2ccc(Cl)c(Cl)c2)c1C.
What is the InChIKey of N-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is BXZVTYBUCGTERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3/c1-3-6-17-8-11-9-18-19(10(11)2)12-4-5-13(15)14(16)7-12/h4-5,7,9,17H,3,6,8H2,1-2H3.
What are the key properties of N-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine?
N-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 298.22 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 54982311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).