2-methyl-1-[(1-methylpyrazol-4-yl)amino]propan-2-ol;3,3,3-trifluoropropanoic acid

C11H18F3N3O3 — CID 155388437

IUPAC2-methyl-1-[(1-methylpyrazol-4-yl)amino]propan-2-ol;3,3,3-trifluoropropanoic acid
SMILESCn1cc(NCC(C)(C)O)cn1.O=C(O)CC(F)(F)F
InChIInChI=1S/C8H15N3O.C3H3F3O2/c1-8(2,12)6-9-7-4-10-11(3)5-7;4-3(5,6)1-2(7)8/h4-5,9,12H,6H2,1-3H3;1H2,(H,7,8)
InChIKeyMYGIQTAZABVQIE-UHFFFAOYSA-N
MW297.28 g/mol
LogP1.63
Rot. Bonds4

About 2-methyl-1-[(1-methylpyrazol-4-yl)amino]propan-2-ol;3,3,3-trifluoropropanoic acid

2-methyl-1-[(1-methylpyrazol-4-yl)amino]propan-2-ol;3,3,3-trifluoropropanoic acid (PubChem CID 155388437) has the molecular formula C11H18F3N3O3 and a molecular weight of 297.28 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylpyrazol-4-yl)amino]propan-2-ol;3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-methyl-1-[(1-methylpyrazol-4-yl)amino]propan-2-ol;3,3,3-trifluoropropanoic acid
PubChem CID155388437
Molecular FormulaC11H18F3N3O3
Molecular Weight297.28 g/mol
Exact Mass297.13
IUPAC Name2-methyl-1-[(1-methylpyrazol-4-yl)amino]propan-2-ol;3,3,3-trifluoropropanoic acid
SMILESCn1cc(NCC(C)(C)O)cn1.O=C(O)CC(F)(F)F
InChIInChI=1S/C8H15N3O.C3H3F3O2/c1-8(2,12)6-9-7-4-10-11(3)5-7;4-3(5,6)1-2(7)8/h4-5,9,12H,6H2,1-3H3;1H2,(H,7,8)
InChIKeyMYGIQTAZABVQIE-UHFFFAOYSA-N
XLogP1.63
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylpyrazol-4-yl)amino]propan-2-ol;3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-methyl-1-[(1-methylpyrazol-4-yl)amino]propan-2-ol;3,3,3-trifluoropropanoic acid (CID 155388437) is 2-methyl-1-[(1-methylpyrazol-4-yl)amino]propan-2-ol;3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-methyl-1-[(1-methylpyrazol-4-yl)amino]propan-2-ol;3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-methyl-1-[(1-methylpyrazol-4-yl)amino]propan-2-ol;3,3,3-trifluoropropanoic acid is Cn1cc(NCC(C)(C)O)cn1.O=C(O)CC(F)(F)F.
What is the InChIKey of 2-methyl-1-[(1-methylpyrazol-4-yl)amino]propan-2-ol;3,3,3-trifluoropropanoic acid?
The InChIKey is MYGIQTAZABVQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O.C3H3F3O2/c1-8(2,12)6-9-7-4-10-11(3)5-7;4-3(5,6)1-2(7)8/h4-5,9,12H,6H2,1-3H3;1H2,(H,7,8).
What are the key properties of 2-methyl-1-[(1-methylpyrazol-4-yl)amino]propan-2-ol;3,3,3-trifluoropropanoic acid?
2-methyl-1-[(1-methylpyrazol-4-yl)amino]propan-2-ol;3,3,3-trifluoropropanoic acid has a molecular weight of 297.28 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylpyrazol-4-yl)amino]propan-2-ol;3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 155388437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).