(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide

C11H13ClF3N3O2 — CID 103730684

IUPAC(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C11H13ClF3N3O2/c1-6-7(10(12)18(2)17-6)3-4-9(20)16-5-8(19)11(13,14)15/h3-4,8,19H,5H2,1-2H3,(H,16,20)/b4-3+
InChIKeyMJOYWEGOEYXHDZ-ONEGZZNKSA-N
MW311.69 g/mol
LogP1.43
Rot. Bonds4

About (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide (PubChem CID 103730684) has the molecular formula C11H13ClF3N3O2 and a molecular weight of 311.69 g/mol. Its IUPAC name is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
PubChem CID103730684
Molecular FormulaC11H13ClF3N3O2
Molecular Weight311.69 g/mol
Exact Mass311.06
IUPAC Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C11H13ClF3N3O2/c1-6-7(10(12)18(2)17-6)3-4-9(20)16-5-8(19)11(13,14)15/h3-4,8,19H,5H2,1-2H3,(H,16,20)/b4-3+
InChIKeyMJOYWEGOEYXHDZ-ONEGZZNKSA-N
XLogP1.43
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 51.43
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-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide (CID 103730684) is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide is Cc1nn(C)c(Cl)c1/C=C/C(=O)NCC(O)C(F)(F)F.
What is the InChIKey of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide?
The InChIKey is MJOYWEGOEYXHDZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H13ClF3N3O2/c1-6-7(10(12)18(2)17-6)3-4-9(20)16-5-8(19)11(13,14)15/h3-4,8,19H,5H2,1-2H3,(H,16,20)/b4-3+.
What are the key properties of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide?
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide has a molecular weight of 311.69 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide is sourced from PubChem (CID 103730684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).