(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanamine

C13H14BrN3O — CID 114660003

IUPAC(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanamine
SMILESCn1ncc(Br)c1C(N)C1Cc2ccccc2O1
InChIInChI=1S/C13H14BrN3O/c1-17-13(9(14)7-16-17)12(15)11-6-8-4-2-3-5-10(8)18-11/h2-5,7,11-12H,6,15H2,1H3
InChIKeySMXFEONRRGQARQ-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.19
Rot. Bonds2

About (4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanamine

(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanamine (PubChem CID 114660003) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is (4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanamine.

Molecular Properties

Compound Name(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanamine
PubChem CID114660003
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanamine
SMILESCn1ncc(Br)c1C(N)C1Cc2ccccc2O1
InChIInChI=1S/C13H14BrN3O/c1-17-13(9(14)7-16-17)12(15)11-6-8-4-2-3-5-10(8)18-11/h2-5,7,11-12H,6,15H2,1H3
InChIKeySMXFEONRRGQARQ-UHFFFAOYSA-N
XLogP2.19
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(4-chloro-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-2-yl)methyl]hydrazine
CID 105262979
1-(4-bromo-1-methylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine
CID 114655045
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanol
CID 114645306
N-[(4-chloro-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-2-yl)methyl]ethanamine
CID 114660019
(4-bromo-1-ethylpyrazol-5-yl)-(3,4-dihydro-2H-chromen-3-yl)methanamine
CID 114655766
(4-bromo-1-methylpyrazol-5-yl)-cyclohexylmethanamine
CID 114646840
1-(2,3-dihydro-1-benzofuran-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 43485900
1-(4-bromophenyl)-1-(2,3-dihydro-1-benzofuran-2-yl)-N-methylmethanamine
CID 43481050
(4-bromo-1-methylpyrazol-5-yl)-(2-methylsulfanylphenyl)methanamine
CID 105054374
(4-bromo-1-methylpyrazol-5-yl)-(2,2-dimethylcyclohexyl)methanamine
CID 107191459
[1-(2,3-dihydro-1-benzofuran-2-yl)-3-(2-methylpyrazol-3-yl)propyl]hydrazine
CID 103025971
1-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
CID 105189671

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanamine?
The IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanamine (CID 114660003) is (4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanamine.
What is the SMILES notation for (4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanamine?
The canonical SMILES for (4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanamine is Cn1ncc(Br)c1C(N)C1Cc2ccccc2O1.
What is the InChIKey of (4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanamine?
The InChIKey is SMXFEONRRGQARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-17-13(9(14)7-16-17)12(15)11-6-8-4-2-3-5-10(8)18-11/h2-5,7,11-12H,6,15H2,1H3.
What are the key properties of (4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanamine?
(4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanamine has a molecular weight of 308.18 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanamine is sourced from PubChem (CID 114660003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).