N-(1-benzofuran-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine

C17H21N3O — CID 80700989

IUPACN-(1-benzofuran-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine
SMILESCc1nn(C(C)C)c(C)c1NCc1coc2ccccc12
InChIInChI=1S/C17H21N3O/c1-11(2)20-13(4)17(12(3)19-20)18-9-14-10-21-16-8-6-5-7-15(14)16/h5-8,10-11,18H,9H2,1-4H3
InChIKeyIJHSZEDKTHCAES-UHFFFAOYSA-N
MW283.38 g/mol
LogP4.44
Rot. Bonds4

About N-(1-benzofuran-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine

N-(1-benzofuran-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine (PubChem CID 80700989) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is N-(1-benzofuran-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine.

Molecular Properties

Compound NameN-(1-benzofuran-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine
PubChem CID80700989
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC NameN-(1-benzofuran-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine
SMILESCc1nn(C(C)C)c(C)c1NCc1coc2ccccc12
InChIInChI=1S/C17H21N3O/c1-11(2)20-13(4)17(12(3)19-20)18-9-14-10-21-16-8-6-5-7-15(14)16/h5-8,10-11,18H,9H2,1-4H3
InChIKeyIJHSZEDKTHCAES-UHFFFAOYSA-N
XLogP4.44
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile
CID 103851532
N-(1-benzofuran-3-ylmethyl)-1-propan-2-ylpyrazol-4-amine
CID 80701571
N-(1-benzofuran-3-ylmethyl)-2-chloro-6-methylaniline
CID 80703405
N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine
CID 54866495
N-(1-benzofuran-3-ylmethyl)-2,4,6-trifluoroaniline
CID 80701760
N-(1-benzofuran-3-ylmethyl)-2-fluoroaniline
CID 80701548
2-(1-benzofuran-3-ylmethylamino)propanenitrile
CID 115130217
N-(1-benzofuran-3-ylmethyl)but-3-yn-2-amine
CID 114414908
N-(1-benzofuran-3-ylmethyl)-2-propan-2-yloxyaniline
CID 80700432
N-(1-benzofuran-3-ylmethyl)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine
CID 80701216
N-(1-benzofuran-3-ylmethyl)-3-chloro-2-methylaniline
CID 80701190
N-[(4-bromo-3-methylphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine
CID 66472413

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine?
The IUPAC name of N-(1-benzofuran-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine (CID 80700989) is N-(1-benzofuran-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine.
What is the SMILES notation for N-(1-benzofuran-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine?
The canonical SMILES for N-(1-benzofuran-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine is Cc1nn(C(C)C)c(C)c1NCc1coc2ccccc12.
What is the InChIKey of N-(1-benzofuran-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine?
The InChIKey is IJHSZEDKTHCAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-11(2)20-13(4)17(12(3)19-20)18-9-14-10-21-16-8-6-5-7-15(14)16/h5-8,10-11,18H,9H2,1-4H3.
What are the key properties of N-(1-benzofuran-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine?
N-(1-benzofuran-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine has a molecular weight of 283.38 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine is sourced from PubChem (CID 80700989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).