N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine

C14H20BrN3O — CID 62447871

IUPACN-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1occc1Cn1nc(C)c(Br)c1C
InChIInChI=1S/C14H20BrN3O/c1-4-6-16-8-13-12(5-7-19-13)9-18-11(3)14(15)10(2)17-18/h5,7,16H,4,6,8-9H2,1-3H3
InChIKeyGPVAJKZVSQIXRW-UHFFFAOYSA-N
MW326.24 g/mol
LogP3.40
Rot. Bonds6

About N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine

N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine (PubChem CID 62447871) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine
PubChem CID62447871
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC NameN-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1occc1Cn1nc(C)c(Br)c1C
InChIInChI=1S/C14H20BrN3O/c1-4-6-16-8-13-12(5-7-19-13)9-18-11(3)14(15)10(2)17-18/h5,7,16H,4,6,8-9H2,1-3H3
InChIKeyGPVAJKZVSQIXRW-UHFFFAOYSA-N
XLogP3.40
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 80729108
N-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]ethanamine
CID 62446935
N-[[3-(1-ethyl-3,5-dimethylpyrazol-4-yl)furan-2-yl]methyl]propan-1-amine
CID 106888759
N-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine
CID 62449379
N-[[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 62446746
N-[[3-(piperidin-1-ylmethyl)furan-2-yl]methyl]propan-1-amine
CID 62424704
N-[[3-(diethylaminomethyl)furan-2-yl]methyl]propan-1-amine
CID 62438844
1-[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-methylmethanamine
CID 62446745
2-methyl-N-[[2-[(3,4,5-trimethylpyrazol-1-yl)methyl]furan-3-yl]methyl]propan-2-amine
CID 62443304
N-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]ethanamine
CID 62448437
N-[[3-bromo-4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772070
N-[[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 43659086

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine (CID 62447871) is N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine is CCCNCc1occc1Cn1nc(C)c(Br)c1C.
What is the InChIKey of N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine?
The InChIKey is GPVAJKZVSQIXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-4-6-16-8-13-12(5-7-19-13)9-18-11(3)14(15)10(2)17-18/h5,7,16H,4,6,8-9H2,1-3H3.
What are the key properties of N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine?
N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine has a molecular weight of 326.24 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62447871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).