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

C11H14ClF2N3O2 — CID 104857603

IUPAC(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)NCC(F)(F)CO
InChIInChI=1S/C11H14ClF2N3O2/c1-7-8(10(12)17(2)16-7)3-4-9(19)15-5-11(13,14)6-18/h3-4,18H,5-6H2,1-2H3,(H,15,19)/b4-3+
InChIKeyKGLRNUSVSJDTHP-ONEGZZNKSA-N
MW293.70 g/mol
LogP1.14
Rot. Bonds5

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

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide (PubChem CID 104857603) has the molecular formula C11H14ClF2N3O2 and a molecular weight of 293.70 g/mol. Its IUPAC name is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide
PubChem CID104857603
Molecular FormulaC11H14ClF2N3O2
Molecular Weight293.70 g/mol
Exact Mass293.07
IUPAC Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)NCC(F)(F)CO
InChIInChI=1S/C11H14ClF2N3O2/c1-7-8(10(12)17(2)16-7)3-4-9(19)15-5-11(13,14)6-18/h3-4,18H,5-6H2,1-2H3,(H,15,19)/b4-3+
InChIKeyKGLRNUSVSJDTHP-ONEGZZNKSA-N
XLogP1.14
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.70
LogP ≤ 51.14
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-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide (CID 104857603) is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide is Cc1nn(C)c(Cl)c1/C=C/C(=O)NCC(F)(F)CO.
What is the InChIKey of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide?
The InChIKey is KGLRNUSVSJDTHP-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H14ClF2N3O2/c1-7-8(10(12)17(2)16-7)3-4-9(19)15-5-11(13,14)6-18/h3-4,18H,5-6H2,1-2H3,(H,15,19)/b4-3+.
What are the key properties of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide?
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide has a molecular weight of 293.70 g/mol, XLogP of 1.14, 5 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-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide is sourced from PubChem (CID 104857603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).