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

C10H16F3N3O — CID 115656833

IUPAC3,3,3-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine
SMILESCOc1c(CNCCC(F)(F)F)c(C)nn1C
InChIInChI=1S/C10H16F3N3O/c1-7-8(9(17-3)16(2)15-7)6-14-5-4-10(11,12)13/h14H,4-6H2,1-3H3
InChIKeyNILPNNXTGQNRAW-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.78
Rot. Bonds5

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

3,3,3-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine (PubChem CID 115656833) has the molecular formula C10H16F3N3O and a molecular weight of 251.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine
PubChem CID115656833
Molecular FormulaC10H16F3N3O
Molecular Weight251.25 g/mol
Exact Mass251.12
IUPAC Name3,3,3-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine
SMILESCOc1c(CNCCC(F)(F)F)c(C)nn1C
InChIInChI=1S/C10H16F3N3O/c1-7-8(9(17-3)16(2)15-7)6-14-5-4-10(11,12)13/h14H,4-6H2,1-3H3
InChIKeyNILPNNXTGQNRAW-UHFFFAOYSA-N
XLogP1.78
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.78
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 3,3,3-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine (CID 115656833) is 3,3,3-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine is COc1c(CNCCC(F)(F)F)c(C)nn1C.
What is the InChIKey of 3,3,3-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is NILPNNXTGQNRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O/c1-7-8(9(17-3)16(2)15-7)6-14-5-4-10(11,12)13/h14H,4-6H2,1-3H3.
What are the key properties of 3,3,3-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine?
3,3,3-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 251.25 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 115656833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).