3-(2-chlorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]but-2-enamide

C17H20ClN3O2 — CID 111458486

IUPAC3-(2-chlorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]but-2-enamide
SMILESCC(=CC(=O)NCC(C)(O)c1cnn(C)c1)c1ccccc1Cl
InChIInChI=1S/C17H20ClN3O2/c1-12(14-6-4-5-7-15(14)18)8-16(22)19-11-17(2,23)13-9-20-21(3)10-13/h4-10,23H,11H2,1-3H3,(H,19,22)
InChIKeyGGFUOGVWIDMYGM-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.50
Rot. Bonds5

About 3-(2-chlorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]but-2-enamide

3-(2-chlorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]but-2-enamide (PubChem CID 111458486) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]but-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]but-2-enamide
PubChem CID111458486
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name3-(2-chlorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]but-2-enamide
SMILESCC(=CC(=O)NCC(C)(O)c1cnn(C)c1)c1ccccc1Cl
InChIInChI=1S/C17H20ClN3O2/c1-12(14-6-4-5-7-15(14)18)8-16(22)19-11-17(2,23)13-9-20-21(3)10-13/h4-10,23H,11H2,1-3H3,(H,19,22)
InChIKeyGGFUOGVWIDMYGM-UHFFFAOYSA-N
XLogP2.50
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.50
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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Related Compounds

3-(3-chloro-4-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
CID 111720121
2-chloro-6-fluoro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111519861
3,4-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458799
3-(2-chlorophenoxy)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]propanamide
CID 111519834
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(1-methylindol-3-yl)prop-2-enamide
CID 71863555
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2,3-dimethylbenzamide
CID 111458743
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2,2-dimethylpropanamide
CID 111458807
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-(2-hydroxyphenyl)acetamide
CID 111458725
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
CID 75408144
(E)-3-(1,3-benzoxazol-2-yl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
CID 96567111
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-phenylsulfanylacetamide
CID 111458525
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-thiophen-3-ylprop-2-enamide
CID 71867261

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]but-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]but-2-enamide (CID 111458486) is 3-(2-chlorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]but-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]but-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]but-2-enamide is CC(=CC(=O)NCC(C)(O)c1cnn(C)c1)c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]but-2-enamide?
The InChIKey is GGFUOGVWIDMYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-12(14-6-4-5-7-15(14)18)8-16(22)19-11-17(2,23)13-9-20-21(3)10-13/h4-10,23H,11H2,1-3H3,(H,19,22).
What are the key properties of 3-(2-chlorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]but-2-enamide?
3-(2-chlorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]but-2-enamide has a molecular weight of 333.82 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]but-2-enamide is sourced from PubChem (CID 111458486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).