2-[5-(1,3-benzoxazol-6-yl)-4-bromo-2-methylpyrazol-3-yl]-N-methylethanamine

C14H15BrN4O — CID 84610340

IUPAC2-[5-(1,3-benzoxazol-6-yl)-4-bromo-2-methylpyrazol-3-yl]-N-methylethanamine
SMILESCNCCc1c(Br)c(-c2ccc3ncoc3c2)nn1C
InChIInChI=1S/C14H15BrN4O/c1-16-6-5-11-13(15)14(18-19(11)2)9-3-4-10-12(7-9)20-8-17-10/h3-4,7-8,16H,5-6H2,1-2H3
InChIKeyNFMYMQMYSWYURX-UHFFFAOYSA-N
MW335.21 g/mol
LogP2.75
Rot. Bonds4

About 2-[5-(1,3-benzoxazol-6-yl)-4-bromo-2-methylpyrazol-3-yl]-N-methylethanamine

2-[5-(1,3-benzoxazol-6-yl)-4-bromo-2-methylpyrazol-3-yl]-N-methylethanamine (PubChem CID 84610340) has the molecular formula C14H15BrN4O and a molecular weight of 335.21 g/mol. Its IUPAC name is 2-[5-(1,3-benzoxazol-6-yl)-4-bromo-2-methylpyrazol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-(1,3-benzoxazol-6-yl)-4-bromo-2-methylpyrazol-3-yl]-N-methylethanamine
PubChem CID84610340
Molecular FormulaC14H15BrN4O
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name2-[5-(1,3-benzoxazol-6-yl)-4-bromo-2-methylpyrazol-3-yl]-N-methylethanamine
SMILESCNCCc1c(Br)c(-c2ccc3ncoc3c2)nn1C
InChIInChI=1S/C14H15BrN4O/c1-16-6-5-11-13(15)14(18-19(11)2)9-3-4-10-12(7-9)20-8-17-10/h3-4,7-8,16H,5-6H2,1-2H3
InChIKeyNFMYMQMYSWYURX-UHFFFAOYSA-N
XLogP2.75
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzoxazol-6-yl)-5-bromo-1-methylimidazol-2-yl]-N-methylethanamine
CID 84610372
1-[4-bromo-2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrazol-3-yl]-N-methylmethanamine
CID 84610335
1-[2-(1,3-benzoxazol-6-yl)-5-bromo-1,3-thiazol-4-yl]-N-methylmethanamine
CID 116868337
2-[5-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazol-3-yl]-N-methylethanamine
CID 84611467
1-[4-bromo-5-(2,3-dihydro-1H-inden-5-yl)-2-methylpyrazol-3-yl]-N-methylmethanamine
CID 84604321
1-[4-bromo-2-methyl-5-(4-methylsulfanylphenyl)pyrazol-3-yl]-N-methylmethanamine
CID 84607147
1-(1,3-benzoxazol-6-yl)-N'-methylpropane-1,3-diamine
CID 116932975
5-[5-(2-aminoethyl)-4-bromo-1-methylpyrazol-3-yl]-3H-1,3-benzoxazol-2-one
CID 84611094
2-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazol-3-yl]-N-methylethanamine
CID 84610632
6-phenyl-1,3-benzoxazole
CID 19026755
N-(1,3-benzoxazol-6-ylmethyl)-N-methyl-3-(methylamino)propanamide
CID 115153296
6-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]-1,3-benzoxazole
CID 116885354

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzoxazol-6-yl)-4-bromo-2-methylpyrazol-3-yl]-N-methylethanamine?
The IUPAC name of 2-[5-(1,3-benzoxazol-6-yl)-4-bromo-2-methylpyrazol-3-yl]-N-methylethanamine (CID 84610340) is 2-[5-(1,3-benzoxazol-6-yl)-4-bromo-2-methylpyrazol-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-(1,3-benzoxazol-6-yl)-4-bromo-2-methylpyrazol-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-(1,3-benzoxazol-6-yl)-4-bromo-2-methylpyrazol-3-yl]-N-methylethanamine is CNCCc1c(Br)c(-c2ccc3ncoc3c2)nn1C.
What is the InChIKey of 2-[5-(1,3-benzoxazol-6-yl)-4-bromo-2-methylpyrazol-3-yl]-N-methylethanamine?
The InChIKey is NFMYMQMYSWYURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O/c1-16-6-5-11-13(15)14(18-19(11)2)9-3-4-10-12(7-9)20-8-17-10/h3-4,7-8,16H,5-6H2,1-2H3.
What are the key properties of 2-[5-(1,3-benzoxazol-6-yl)-4-bromo-2-methylpyrazol-3-yl]-N-methylethanamine?
2-[5-(1,3-benzoxazol-6-yl)-4-bromo-2-methylpyrazol-3-yl]-N-methylethanamine has a molecular weight of 335.21 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzoxazol-6-yl)-4-bromo-2-methylpyrazol-3-yl]-N-methylethanamine is sourced from PubChem (CID 84610340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).