(E)-3-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide

C10H12F3N3O2 — CID 103755869

IUPAC(E)-3-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
SMILESCn1nccc1/C=C/C(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C10H12F3N3O2/c1-16-7(4-5-15-16)2-3-9(18)14-6-8(17)10(11,12)13/h2-5,8,17H,6H2,1H3,(H,14,18)/b3-2+
InChIKeyJJBJFQVOFVWHSH-NSCUHMNNSA-N
MW263.22 g/mol
LogP0.47
Rot. Bonds4

About (E)-3-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide

(E)-3-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide (PubChem CID 103755869) has the molecular formula C10H12F3N3O2 and a molecular weight of 263.22 g/mol. Its IUPAC name is (E)-3-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
PubChem CID103755869
Molecular FormulaC10H12F3N3O2
Molecular Weight263.22 g/mol
Exact Mass263.09
IUPAC Name(E)-3-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
SMILESCn1nccc1/C=C/C(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C10H12F3N3O2/c1-16-7(4-5-15-16)2-3-9(18)14-6-8(17)10(11,12)13/h2-5,8,17H,6H2,1H3,(H,14,18)/b3-2+
InChIKeyJJBJFQVOFVWHSH-NSCUHMNNSA-N
XLogP0.47
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide (CID 103755869) is (E)-3-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide is Cn1nccc1/C=C/C(=O)NCC(O)C(F)(F)F.
What is the InChIKey of (E)-3-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide?
The InChIKey is JJBJFQVOFVWHSH-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H12F3N3O2/c1-16-7(4-5-15-16)2-3-9(18)14-6-8(17)10(11,12)13/h2-5,8,17H,6H2,1H3,(H,14,18)/b3-2+.
What are the key properties of (E)-3-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide?
(E)-3-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide has a molecular weight of 263.22 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide is sourced from PubChem (CID 103755869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).