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

C14H20ClN3O — CID 55072879

IUPACN-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cn2nc(C)c(Cl)c2C)o1
InChIInChI=1S/C14H20ClN3O/c1-4-7-16-8-12-5-6-13(19-12)9-18-11(3)14(15)10(2)17-18/h5-6,16H,4,7-9H2,1-3H3
InChIKeyKCJAGNOJDHUZEF-UHFFFAOYSA-N
MW281.79 g/mol
LogP3.29
Rot. Bonds6

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

N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine (PubChem CID 55072879) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine
PubChem CID55072879
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC NameN-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cn2nc(C)c(Cl)c2C)o1
InChIInChI=1S/C14H20ClN3O/c1-4-7-16-8-12-5-6-13(19-12)9-18-11(3)14(15)10(2)17-18/h5-6,16H,4,7-9H2,1-3H3
InChIKeyKCJAGNOJDHUZEF-UHFFFAOYSA-N
XLogP3.29
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 53.29
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-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine (CID 55072879) is N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine is CCCNCc1ccc(Cn2nc(C)c(Cl)c2C)o1.
What is the InChIKey of N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine?
The InChIKey is KCJAGNOJDHUZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-4-7-16-8-12-5-6-13(19-12)9-18-11(3)14(15)10(2)17-18/h5-6,16H,4,7-9H2,1-3H3.
What are the key properties of N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine?
N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine has a molecular weight of 281.79 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 55072879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).