N-[(1-cyclobutylpyrazol-4-yl)methyl]-1-[5-(dimethoxymethyl)-2-fluorophenyl]methanamine

C18H24FN3O2 — CID 138050049

IUPACN-[(1-cyclobutylpyrazol-4-yl)methyl]-1-[5-(dimethoxymethyl)-2-fluorophenyl]methanamine
SMILESCOC(OC)c1ccc(F)c(CNCc2cnn(C3CCC3)c2)c1
InChIInChI=1S/C18H24FN3O2/c1-23-18(24-2)14-6-7-17(19)15(8-14)11-20-9-13-10-21-22(12-13)16-4-3-5-16/h6-8,10,12,16,18,20H,3-5,9,11H2,1-2H3
InChIKeyMDBBTKYTVJMQQH-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.33
Rot. Bonds8

About N-[(1-cyclobutylpyrazol-4-yl)methyl]-1-[5-(dimethoxymethyl)-2-fluorophenyl]methanamine

N-[(1-cyclobutylpyrazol-4-yl)methyl]-1-[5-(dimethoxymethyl)-2-fluorophenyl]methanamine (PubChem CID 138050049) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is N-[(1-cyclobutylpyrazol-4-yl)methyl]-1-[5-(dimethoxymethyl)-2-fluorophenyl]methanamine.

Molecular Properties

Compound NameN-[(1-cyclobutylpyrazol-4-yl)methyl]-1-[5-(dimethoxymethyl)-2-fluorophenyl]methanamine
PubChem CID138050049
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC NameN-[(1-cyclobutylpyrazol-4-yl)methyl]-1-[5-(dimethoxymethyl)-2-fluorophenyl]methanamine
SMILESCOC(OC)c1ccc(F)c(CNCc2cnn(C3CCC3)c2)c1
InChIInChI=1S/C18H24FN3O2/c1-23-18(24-2)14-6-7-17(19)15(8-14)11-20-9-13-10-21-22(12-13)16-4-3-5-16/h6-8,10,12,16,18,20H,3-5,9,11H2,1-2H3
InChIKeyMDBBTKYTVJMQQH-UHFFFAOYSA-N
XLogP3.33
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclobutylpyrazol-4-yl)methyl]-1-[5-(dimethoxymethyl)-2-fluorophenyl]methanamine?
The IUPAC name of N-[(1-cyclobutylpyrazol-4-yl)methyl]-1-[5-(dimethoxymethyl)-2-fluorophenyl]methanamine (CID 138050049) is N-[(1-cyclobutylpyrazol-4-yl)methyl]-1-[5-(dimethoxymethyl)-2-fluorophenyl]methanamine.
What is the SMILES notation for N-[(1-cyclobutylpyrazol-4-yl)methyl]-1-[5-(dimethoxymethyl)-2-fluorophenyl]methanamine?
The canonical SMILES for N-[(1-cyclobutylpyrazol-4-yl)methyl]-1-[5-(dimethoxymethyl)-2-fluorophenyl]methanamine is COC(OC)c1ccc(F)c(CNCc2cnn(C3CCC3)c2)c1.
What is the InChIKey of N-[(1-cyclobutylpyrazol-4-yl)methyl]-1-[5-(dimethoxymethyl)-2-fluorophenyl]methanamine?
The InChIKey is MDBBTKYTVJMQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2/c1-23-18(24-2)14-6-7-17(19)15(8-14)11-20-9-13-10-21-22(12-13)16-4-3-5-16/h6-8,10,12,16,18,20H,3-5,9,11H2,1-2H3.
What are the key properties of N-[(1-cyclobutylpyrazol-4-yl)methyl]-1-[5-(dimethoxymethyl)-2-fluorophenyl]methanamine?
N-[(1-cyclobutylpyrazol-4-yl)methyl]-1-[5-(dimethoxymethyl)-2-fluorophenyl]methanamine has a molecular weight of 333.41 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclobutylpyrazol-4-yl)methyl]-1-[5-(dimethoxymethyl)-2-fluorophenyl]methanamine is sourced from PubChem (CID 138050049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).