N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methylfuran-3-yl)methyl]propan-1-amine

C13H18BrN3O — CID 105054085

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)-(5-methylfuran-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1coc(C)c1)c1c(Br)cnn1C
InChIInChI=1S/C13H18BrN3O/c1-4-5-15-12(10-6-9(2)18-8-10)13-11(14)7-16-17(13)3/h6-8,12,15H,4-5H2,1-3H3
InChIKeyULFWCEOSVXFSCN-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.17
Rot. Bonds5

About N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methylfuran-3-yl)methyl]propan-1-amine

N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methylfuran-3-yl)methyl]propan-1-amine (PubChem CID 105054085) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methylfuran-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)-(5-methylfuran-3-yl)methyl]propan-1-amine
PubChem CID105054085
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)-(5-methylfuran-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1coc(C)c1)c1c(Br)cnn1C
InChIInChI=1S/C13H18BrN3O/c1-4-5-15-12(10-6-9(2)18-8-10)13-11(14)7-16-17(13)3/h6-8,12,15H,4-5H2,1-3H3
InChIKeyULFWCEOSVXFSCN-UHFFFAOYSA-N
XLogP3.17
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 105054251
N-[(4-bromo-1-methylpyrazol-5-yl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 114646039
N-[(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 105053991
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-iodophenyl)methyl]propan-1-amine
CID 105054033
N-[(2-bromofuran-3-yl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 106858842
4-[(4-bromo-1-methylpyrazol-5-yl)-(propylamino)methyl]-N,N-dimethylaniline
CID 105189780
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]propan-1-amine
CID 103216485
N-[(4-bromo-1-methylpyrazol-5-yl)-(3,5-dibromo-2-pyridinyl)methyl]propan-1-amine
CID 114660620
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 105053912
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
CID 105054059
N-[(4-bromo-3-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
CID 105054020
1-(4-bromo-1-methylpyrazol-5-yl)-N-propylbutan-1-amine
CID 114647947

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methylfuran-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methylfuran-3-yl)methyl]propan-1-amine (CID 105054085) is N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methylfuran-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methylfuran-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methylfuran-3-yl)methyl]propan-1-amine is CCCNC(c1coc(C)c1)c1c(Br)cnn1C.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methylfuran-3-yl)methyl]propan-1-amine?
The InChIKey is ULFWCEOSVXFSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-4-5-15-12(10-6-9(2)18-8-10)13-11(14)7-16-17(13)3/h6-8,12,15H,4-5H2,1-3H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methylfuran-3-yl)methyl]propan-1-amine?
N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methylfuran-3-yl)methyl]propan-1-amine has a molecular weight of 312.21 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methylfuran-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 105054085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).