1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethoxy)methanamine

C10H16F3N3O — CID 82711766

IUPAC1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESCC(C)c1nn(C)cc1CNOCC(F)(F)F
InChIInChI=1S/C10H16F3N3O/c1-7(2)9-8(5-16(3)15-9)4-14-17-6-10(11,12)13/h5,7,14H,4,6H2,1-3H3
InChIKeyUKDZLUYEEQIGFY-UHFFFAOYSA-N
MW251.25 g/mol
LogP2.13
Rot. Bonds5

About 1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethoxy)methanamine

1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethoxy)methanamine (PubChem CID 82711766) has the molecular formula C10H16F3N3O and a molecular weight of 251.25 g/mol. Its IUPAC name is 1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethoxy)methanamine.

Molecular Properties

Compound Name1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethoxy)methanamine
PubChem CID82711766
Molecular FormulaC10H16F3N3O
Molecular Weight251.25 g/mol
Exact Mass251.12
IUPAC Name1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESCC(C)c1nn(C)cc1CNOCC(F)(F)F
InChIInChI=1S/C10H16F3N3O/c1-7(2)9-8(5-16(3)15-9)4-14-17-6-10(11,12)13/h5,7,14H,4,6H2,1-3H3
InChIKeyUKDZLUYEEQIGFY-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethoxy)methanamine?
The IUPAC name of 1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethoxy)methanamine (CID 82711766) is 1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethoxy)methanamine.
What is the SMILES notation for 1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethoxy)methanamine?
The canonical SMILES for 1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethoxy)methanamine is CC(C)c1nn(C)cc1CNOCC(F)(F)F.
What is the InChIKey of 1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethoxy)methanamine?
The InChIKey is UKDZLUYEEQIGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O/c1-7(2)9-8(5-16(3)15-9)4-14-17-6-10(11,12)13/h5,7,14H,4,6H2,1-3H3.
What are the key properties of 1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethoxy)methanamine?
1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethoxy)methanamine has a molecular weight of 251.25 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethoxy)methanamine is sourced from PubChem (CID 82711766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).