3-(2,4-dimethylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide

C18H23N3O2 — CID 111720102

IUPAC3-(2,4-dimethylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCC(C)(O)c2cnn(C)c2)c(C)c1
InChIInChI=1S/C18H23N3O2/c1-13-5-6-15(14(2)9-13)7-8-17(22)19-12-18(3,23)16-10-20-21(4)11-16/h5-11,23H,12H2,1-4H3,(H,19,22)
InChIKeyYRJAICWTTIOCLL-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.07
Rot. Bonds5

About 3-(2,4-dimethylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide

3-(2,4-dimethylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide (PubChem CID 111720102) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
PubChem CID111720102
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name3-(2,4-dimethylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCC(C)(O)c2cnn(C)c2)c(C)c1
InChIInChI=1S/C18H23N3O2/c1-13-5-6-15(14(2)9-13)7-8-17(22)19-12-18(3,23)16-10-20-21(4)11-16/h5-11,23H,12H2,1-4H3,(H,19,22)
InChIKeyYRJAICWTTIOCLL-UHFFFAOYSA-N
XLogP2.07
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.07
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
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]-3-thiophen-3-ylprop-2-enamide
CID 71867261
(E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 96567120
(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]-2,2-dimethylpropanamide
CID 111458807
1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111458903
tert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate
CID 71967740
(E)-3-(2,4-dimethylphenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
CID 103843227
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2,3-dimethylbenzamide
CID 111458743
3-(2-chlorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]but-2-enamide
CID 111458486

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide?
The IUPAC name of 3-(2,4-dimethylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide (CID 111720102) is 3-(2,4-dimethylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide?
The canonical SMILES for 3-(2,4-dimethylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide is Cc1ccc(C=CC(=O)NCC(C)(O)c2cnn(C)c2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide?
The InChIKey is YRJAICWTTIOCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13-5-6-15(14(2)9-13)7-8-17(22)19-12-18(3,23)16-10-20-21(4)11-16/h5-11,23H,12H2,1-4H3,(H,19,22).
What are the key properties of 3-(2,4-dimethylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide?
3-(2,4-dimethylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide has a molecular weight of 313.40 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide is sourced from PubChem (CID 111720102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).