(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,4,5-trimethylfuran-3-yl)methanamine

C14H20BrN3O — CID 105042123

IUPAC(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,4,5-trimethylfuran-3-yl)methanamine
SMILESCc1oc(C)c(C(N)c2c(Br)cnn2C(C)C)c1C
InChIInChI=1S/C14H20BrN3O/c1-7(2)18-14(11(15)6-17-18)13(16)12-8(3)9(4)19-10(12)5/h6-7,13H,16H2,1-5H3
InChIKeyLJBBLZTXXNKPSV-UHFFFAOYSA-N
MW326.24 g/mol
LogP3.79
Rot. Bonds3

About (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,4,5-trimethylfuran-3-yl)methanamine

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,4,5-trimethylfuran-3-yl)methanamine (PubChem CID 105042123) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,4,5-trimethylfuran-3-yl)methanamine.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,4,5-trimethylfuran-3-yl)methanamine
PubChem CID105042123
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,4,5-trimethylfuran-3-yl)methanamine
SMILESCc1oc(C)c(C(N)c2c(Br)cnn2C(C)C)c1C
InChIInChI=1S/C14H20BrN3O/c1-7(2)18-14(11(15)6-17-18)13(16)12-8(3)9(4)19-10(12)5/h6-7,13H,16H2,1-5H3
InChIKeyLJBBLZTXXNKPSV-UHFFFAOYSA-N
XLogP3.79
TPSA56.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methylphenyl)methanamine
CID 114646764
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-fluoro-5-methylphenyl)methanamine
CID 114659170
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,3-dimethylbutan-1-amine
CID 105042339
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-bromothiophen-2-yl)methanamine
CID 105042373
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-5-methylphenyl)methanamine
CID 105042392
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanamine
CID 105042180
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(5-chlorothiophen-2-yl)methanamine
CID 105042104
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbutane-1,2-diol
CID 103456487
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chlorophenyl)methanamine
CID 114646500
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethanamine
CID 114653629
2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-fluoroethanamine
CID 114667634
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1H-inden-5-yl)methanamine
CID 105042167

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,4,5-trimethylfuran-3-yl)methanamine?
The IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,4,5-trimethylfuran-3-yl)methanamine (CID 105042123) is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,4,5-trimethylfuran-3-yl)methanamine.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,4,5-trimethylfuran-3-yl)methanamine?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,4,5-trimethylfuran-3-yl)methanamine is Cc1oc(C)c(C(N)c2c(Br)cnn2C(C)C)c1C.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,4,5-trimethylfuran-3-yl)methanamine?
The InChIKey is LJBBLZTXXNKPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-7(2)18-14(11(15)6-17-18)13(16)12-8(3)9(4)19-10(12)5/h6-7,13H,16H2,1-5H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,4,5-trimethylfuran-3-yl)methanamine?
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,4,5-trimethylfuran-3-yl)methanamine has a molecular weight of 326.24 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,4,5-trimethylfuran-3-yl)methanamine is sourced from PubChem (CID 105042123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).