1-[4-bromo-2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrazol-3-yl]-N-methylmethanamine

C14H15BrN4O — CID 84610335

IUPAC1-[4-bromo-2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1c(Br)c(-c2ccc3oc(C)nc3c2)nn1C
InChIInChI=1S/C14H15BrN4O/c1-8-17-10-6-9(4-5-12(10)20-8)14-13(15)11(7-16-2)19(3)18-14/h4-6,16H,7H2,1-3H3
InChIKeyPRXUYTBSJKFQPR-UHFFFAOYSA-N
MW335.21 g/mol
LogP3.02
Rot. Bonds3

About 1-[4-bromo-2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrazol-3-yl]-N-methylmethanamine

1-[4-bromo-2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrazol-3-yl]-N-methylmethanamine (PubChem CID 84610335) has the molecular formula C14H15BrN4O and a molecular weight of 335.21 g/mol. Its IUPAC name is 1-[4-bromo-2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrazol-3-yl]-N-methylmethanamine
PubChem CID84610335
Molecular FormulaC14H15BrN4O
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name1-[4-bromo-2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1c(Br)c(-c2ccc3oc(C)nc3c2)nn1C
InChIInChI=1S/C14H15BrN4O/c1-8-17-10-6-9(4-5-12(10)20-8)14-13(15)11(7-16-2)19(3)18-14/h4-6,16H,7H2,1-3H3
InChIKeyPRXUYTBSJKFQPR-UHFFFAOYSA-N
XLogP3.02
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-bromo-5-(2,3-dihydro-1H-inden-5-yl)-2-methylpyrazol-3-yl]-N-methylmethanamine
CID 84604321
2-[5-(1,3-benzoxazol-6-yl)-4-bromo-2-methylpyrazol-3-yl]-N-methylethanamine
CID 84610340
2-[5-bromo-4-(2-methyl-1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]-N-methylethanamine
CID 84610361
[4-bromo-5-(1,2-dimethylbenzimidazol-5-yl)-2-methylpyrazol-3-yl]methanamine
CID 84609849
2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53140993
5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole
CID 53140950
5-[5-(2-aminoethyl)-4-bromo-1-methylpyrazol-3-yl]-3H-1,3-benzoxazol-2-one
CID 84611094
N-methyl-4-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-2-amine
CID 116900562
5-[2-(bromomethyl)-1,3-thiazol-4-yl]-2-methyl-1,3-benzoxazole
CID 116970349
3-(2-methyl-1,3-benzoxazol-5-yl)-1,2-oxazol-5-amine
CID 82492852
N-methyl-1-[4-(2-methyl-1,3-benzoxazol-6-yl)pyrimidin-2-yl]methanamine
CID 116897504
2-methyl-5-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzoxazole
CID 116854898

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-bromo-2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrazol-3-yl]-N-methylmethanamine (CID 84610335) is 1-[4-bromo-2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-bromo-2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-bromo-2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrazol-3-yl]-N-methylmethanamine is CNCc1c(Br)c(-c2ccc3oc(C)nc3c2)nn1C.
What is the InChIKey of 1-[4-bromo-2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is PRXUYTBSJKFQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O/c1-8-17-10-6-9(4-5-12(10)20-8)14-13(15)11(7-16-2)19(3)18-14/h4-6,16H,7H2,1-3H3.
What are the key properties of 1-[4-bromo-2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrazol-3-yl]-N-methylmethanamine?
1-[4-bromo-2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 335.21 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 84610335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).