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

C13H19N3O — CID 112742390

IUPACN-[[3-(1,4-dimethylpyrazol-5-yl)furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1occc1-c1c(C)cnn1C
InChIInChI=1S/C13H19N3O/c1-4-6-14-9-12-11(5-7-17-12)13-10(2)8-15-16(13)3/h5,7-8,14H,4,6,9H2,1-3H3
InChIKeyXXHCZVQWVMJORN-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.49
Rot. Bonds5

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

N-[[3-(1,4-dimethylpyrazol-5-yl)furan-2-yl]methyl]propan-1-amine (PubChem CID 112742390) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is N-[[3-(1,4-dimethylpyrazol-5-yl)furan-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(1,4-dimethylpyrazol-5-yl)furan-2-yl]methyl]propan-1-amine
PubChem CID112742390
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC NameN-[[3-(1,4-dimethylpyrazol-5-yl)furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1occc1-c1c(C)cnn1C
InChIInChI=1S/C13H19N3O/c1-4-6-14-9-12-11(5-7-17-12)13-10(2)8-15-16(13)3/h5,7-8,14H,4,6,9H2,1-3H3
InChIKeyXXHCZVQWVMJORN-UHFFFAOYSA-N
XLogP2.49
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.49
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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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,4-dimethylpyrazol-5-yl)furan-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(1,4-dimethylpyrazol-5-yl)furan-2-yl]methyl]propan-1-amine (CID 112742390) is N-[[3-(1,4-dimethylpyrazol-5-yl)furan-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(1,4-dimethylpyrazol-5-yl)furan-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(1,4-dimethylpyrazol-5-yl)furan-2-yl]methyl]propan-1-amine is CCCNCc1occc1-c1c(C)cnn1C.
What is the InChIKey of N-[[3-(1,4-dimethylpyrazol-5-yl)furan-2-yl]methyl]propan-1-amine?
The InChIKey is XXHCZVQWVMJORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-4-6-14-9-12-11(5-7-17-12)13-10(2)8-15-16(13)3/h5,7-8,14H,4,6,9H2,1-3H3.
What are the key properties of N-[[3-(1,4-dimethylpyrazol-5-yl)furan-2-yl]methyl]propan-1-amine?
N-[[3-(1,4-dimethylpyrazol-5-yl)furan-2-yl]methyl]propan-1-amine has a molecular weight of 233.31 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,4-dimethylpyrazol-5-yl)furan-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 112742390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).