1-(4-bromo-1-methylpyrazol-5-yl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine

C15H16BrN3O — CID 105189766

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine
SMILESCNC(c1cc2cc(C)ccc2o1)c1c(Br)cnn1C
InChIInChI=1S/C15H16BrN3O/c1-9-4-5-12-10(6-9)7-13(20-12)14(17-2)15-11(16)8-18-19(15)3/h4-8,14,17H,1-3H3
InChIKeyXXHQKBYLNIZHMH-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.55
Rot. Bonds3

About 1-(4-bromo-1-methylpyrazol-5-yl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine

1-(4-bromo-1-methylpyrazol-5-yl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine (PubChem CID 105189766) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine
PubChem CID105189766
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine
SMILESCNC(c1cc2cc(C)ccc2o1)c1c(Br)cnn1C
InChIInChI=1S/C15H16BrN3O/c1-9-4-5-12-10(6-9)7-13(20-12)14(17-2)15-11(16)8-18-19(15)3/h4-8,14,17H,1-3H3
InChIKeyXXHQKBYLNIZHMH-UHFFFAOYSA-N
XLogP3.55
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine
CID 105189738
1-(1-benzofuran-2-yl)-1-(4-bromo-1-methylpyrazol-5-yl)-N-methylmethanamine
CID 114651287
1-(5-bromo-3-methyltriazol-4-yl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine
CID 106465372
1-(2-bromo-4-methylphenyl)-1-(4-bromo-1-methylpyrazol-5-yl)-N-methylmethanamine
CID 105054077
1-(5-bromo-2-pyridinyl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine
CID 114730873
1-(2,6-dimethyl-4-pyridinyl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine
CID 107503555
N-methyl-1-(5-methyl-1-benzofuran-2-yl)-1-(5-methyl-3-pyridinyl)methanamine
CID 105173880
1-(2-bromo-5-fluorophenyl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine
CID 105045169
1-(1-benzofuran-2-yl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine
CID 114651275
1-(3,5-difluorophenyl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine
CID 114728139
N-methyl-1-(5-methyl-1-benzofuran-2-yl)-1-phenylmethanamine
CID 114727848
N-methyl-1-(5-methyl-1-benzofuran-2-yl)-1-(6-methyl-2-pyridinyl)methanamine
CID 114728572

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine (CID 105189766) is 1-(4-bromo-1-methylpyrazol-5-yl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine is CNC(c1cc2cc(C)ccc2o1)c1c(Br)cnn1C.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine?
The InChIKey is XXHQKBYLNIZHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-9-4-5-12-10(6-9)7-13(20-12)14(17-2)15-11(16)8-18-19(15)3/h4-8,14,17H,1-3H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine?
1-(4-bromo-1-methylpyrazol-5-yl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine has a molecular weight of 334.22 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine is sourced from PubChem (CID 105189766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).