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

C17H20ClN3O2 — CID 111720121

IUPAC3-(3-chloro-4-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCC(C)(O)c2cnn(C)c2)cc1Cl
InChIInChI=1S/C17H20ClN3O2/c1-12-4-5-13(8-15(12)18)6-7-16(22)19-11-17(2,23)14-9-20-21(3)10-14/h4-10,23H,11H2,1-3H3,(H,19,22)
InChIKeyZPWIFXPQRJFDTK-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.42
Rot. Bonds5

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

3-(3-chloro-4-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide (PubChem CID 111720121) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
PubChem CID111720121
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name3-(3-chloro-4-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCC(C)(O)c2cnn(C)c2)cc1Cl
InChIInChI=1S/C17H20ClN3O2/c1-12-4-5-13(8-15(12)18)6-7-16(22)19-11-17(2,23)14-9-20-21(3)10-14/h4-10,23H,11H2,1-3H3,(H,19,22)
InChIKeyZPWIFXPQRJFDTK-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
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-(2,4-dimethylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
CID 111720102
(E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 96567120
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-thiophen-3-ylprop-2-enamide
CID 71867261
3-(2-chlorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]but-2-enamide
CID 111458486
3-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77114008
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81369875
4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 77111022
3,4-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458799
3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(1-methylindol-3-yl)prop-2-enamide
CID 71863555
(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide
CID 103712124
tert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate
CID 71967740

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide (CID 111720121) is 3-(3-chloro-4-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide is Cc1ccc(C=CC(=O)NCC(C)(O)c2cnn(C)c2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide?
The InChIKey is ZPWIFXPQRJFDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-12-4-5-13(8-15(12)18)6-7-16(22)19-11-17(2,23)14-9-20-21(3)10-14/h4-10,23H,11H2,1-3H3,(H,19,22).
What are the key properties of 3-(3-chloro-4-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide?
3-(3-chloro-4-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide has a molecular weight of 333.82 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide is sourced from PubChem (CID 111720121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).