N-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine

C15H20ClN3O — CID 43282981

IUPACN-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(C)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClN3O/c1-4-9-17-10-14-11(2)18-19(3)15(14)20-13-7-5-12(16)6-8-13/h5-8,17H,4,9-10H2,1-3H3
InChIKeyDHAYMNYWKWDTQT-UHFFFAOYSA-N
MW293.80 g/mol
LogP3.67
Rot. Bonds6

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

N-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 43282981) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is N-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID43282981
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC NameN-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(C)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClN3O/c1-4-9-17-10-14-11(2)18-19(3)15(14)20-13-7-5-12(16)6-8-13/h5-8,17H,4,9-10H2,1-3H3
InChIKeyDHAYMNYWKWDTQT-UHFFFAOYSA-N
XLogP3.67
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(3-bromo-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 83233665
N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]ethanamine
CID 43283185
N-[[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 43479834
N-[[5-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine
CID 43282341
2-[4-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]oxyphenyl]ethanol
CID 107709326
N-[[5-(4-bromo-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 63216713
4-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]oxybenzamide
CID 43283512
N-[[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 63070596
4-(chloromethyl)-1,3-dimethyl-5-(4-propoxyphenoxy)pyrazole
CID 28971291
N-[[5-(4-ethylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 43282838
N-[[5-(4-methoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 43283362
3-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylamino]-N,N-dimethylpropanamide;hydrochloride
CID 51131404

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine (CID 43282981) is N-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1c(C)nn(C)c1Oc1ccc(Cl)cc1.
What is the InChIKey of N-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is DHAYMNYWKWDTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-4-9-17-10-14-11(2)18-19(3)15(14)20-13-7-5-12(16)6-8-13/h5-8,17H,4,9-10H2,1-3H3.
What are the key properties of N-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine?
N-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 293.80 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 43282981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).