N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-fluoropropan-1-amine

C11H20FN3O — CID 115876825

IUPACN-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-fluoropropan-1-amine
SMILESCCc1nn(C)c(OC)c1CNCCCF
InChIInChI=1S/C11H20FN3O/c1-4-10-9(8-13-7-5-6-12)11(16-3)15(2)14-10/h13H,4-8H2,1-3H3
InChIKeyNHYFVWDAUSMBSU-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.44
Rot. Bonds7

About N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-fluoropropan-1-amine

N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-fluoropropan-1-amine (PubChem CID 115876825) has the molecular formula C11H20FN3O and a molecular weight of 229.30 g/mol. Its IUPAC name is N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-fluoropropan-1-amine
PubChem CID115876825
Molecular FormulaC11H20FN3O
Molecular Weight229.30 g/mol
Exact Mass229.16
IUPAC NameN-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-fluoropropan-1-amine
SMILESCCc1nn(C)c(OC)c1CNCCCF
InChIInChI=1S/C11H20FN3O/c1-4-10-9(8-13-7-5-6-12)11(16-3)15(2)14-10/h13H,4-8H2,1-3H3
InChIKeyNHYFVWDAUSMBSU-UHFFFAOYSA-N
XLogP1.44
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.44
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-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-fluoropropan-1-amine (CID 115876825) is N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-fluoropropan-1-amine is CCc1nn(C)c(OC)c1CNCCCF.
What is the InChIKey of N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-fluoropropan-1-amine?
The InChIKey is NHYFVWDAUSMBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FN3O/c1-4-10-9(8-13-7-5-6-12)11(16-3)15(2)14-10/h13H,4-8H2,1-3H3.
What are the key properties of N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-fluoropropan-1-amine?
N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-fluoropropan-1-amine has a molecular weight of 229.30 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 115876825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).