N-[[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine

C17H20BrN5O — CID 75464084

IUPACN-[[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine
SMILESCCn1cc(CN(C)Cc2noc(Cc3ccc(Br)cc3)n2)cn1
InChIInChI=1S/C17H20BrN5O/c1-3-23-11-14(9-19-23)10-22(2)12-16-20-17(24-21-16)8-13-4-6-15(18)7-5-13/h4-7,9,11H,3,8,10,12H2,1-2H3
InChIKeyKSQBYTZYKSFSTM-UHFFFAOYSA-N
MW390.29 g/mol
LogP3.27
Rot. Bonds7

About N-[[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine

N-[[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine (PubChem CID 75464084) has the molecular formula C17H20BrN5O and a molecular weight of 390.29 g/mol. Its IUPAC name is N-[[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine.

Molecular Properties

Compound NameN-[[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine
PubChem CID75464084
Molecular FormulaC17H20BrN5O
Molecular Weight390.29 g/mol
Exact Mass389.09
IUPAC NameN-[[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine
SMILESCCn1cc(CN(C)Cc2noc(Cc3ccc(Br)cc3)n2)cn1
InChIInChI=1S/C17H20BrN5O/c1-3-23-11-14(9-19-23)10-22(2)12-16-20-17(24-21-16)8-13-4-6-15(18)7-5-13/h4-7,9,11H,3,8,10,12H2,1-2H3
InChIKeyKSQBYTZYKSFSTM-UHFFFAOYSA-N
XLogP3.27
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine?
The IUPAC name of N-[[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine (CID 75464084) is N-[[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine.
What is the SMILES notation for N-[[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine?
The canonical SMILES for N-[[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine is CCn1cc(CN(C)Cc2noc(Cc3ccc(Br)cc3)n2)cn1.
What is the InChIKey of N-[[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine?
The InChIKey is KSQBYTZYKSFSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O/c1-3-23-11-14(9-19-23)10-22(2)12-16-20-17(24-21-16)8-13-4-6-15(18)7-5-13/h4-7,9,11H,3,8,10,12H2,1-2H3.
What are the key properties of N-[[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine?
N-[[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine has a molecular weight of 390.29 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine is sourced from PubChem (CID 75464084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).