N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-pyrazol-1-ylethanamine

C14H13Cl2N5O — CID 56781257

IUPACN-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-pyrazol-1-ylethanamine
SMILESClc1ccc(-c2nnc(CNCCn3cccn3)o2)c(Cl)c1
InChIInChI=1S/C14H13Cl2N5O/c15-10-2-3-11(12(16)8-10)14-20-19-13(22-14)9-17-5-7-21-6-1-4-18-21/h1-4,6,8,17H,5,7,9H2
InChIKeyDWMBPWDIVVXWMK-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.03
Rot. Bonds6

About N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-pyrazol-1-ylethanamine

N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-pyrazol-1-ylethanamine (PubChem CID 56781257) has the molecular formula C14H13Cl2N5O and a molecular weight of 338.20 g/mol. Its IUPAC name is N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-pyrazol-1-ylethanamine.

Molecular Properties

Compound NameN-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-pyrazol-1-ylethanamine
PubChem CID56781257
Molecular FormulaC14H13Cl2N5O
Molecular Weight338.20 g/mol
Exact Mass337.05
IUPAC NameN-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-pyrazol-1-ylethanamine
SMILESClc1ccc(-c2nnc(CNCCn3cccn3)o2)c(Cl)c1
InChIInChI=1S/C14H13Cl2N5O/c15-10-2-3-11(12(16)8-10)14-20-19-13(22-14)9-17-5-7-21-6-1-4-18-21/h1-4,6,8,17H,5,7,9H2
InChIKeyDWMBPWDIVVXWMK-UHFFFAOYSA-N
XLogP3.03
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-pyrazol-1-ylethanamine?
The IUPAC name of N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-pyrazol-1-ylethanamine (CID 56781257) is N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-pyrazol-1-ylethanamine.
What is the SMILES notation for N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-pyrazol-1-ylethanamine?
The canonical SMILES for N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-pyrazol-1-ylethanamine is Clc1ccc(-c2nnc(CNCCn3cccn3)o2)c(Cl)c1.
What is the InChIKey of N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-pyrazol-1-ylethanamine?
The InChIKey is DWMBPWDIVVXWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N5O/c15-10-2-3-11(12(16)8-10)14-20-19-13(22-14)9-17-5-7-21-6-1-4-18-21/h1-4,6,8,17H,5,7,9H2.
What are the key properties of N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-pyrazol-1-ylethanamine?
N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-pyrazol-1-ylethanamine has a molecular weight of 338.20 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-pyrazol-1-ylethanamine is sourced from PubChem (CID 56781257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).