N-[2-[2-[(2-hydroxy-3-pyrazol-1-ylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide

C17H20N4O3 — CID 166420706

IUPACN-[2-[2-[(2-hydroxy-3-pyrazol-1-ylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1CC(=O)NCC(O)Cn1cccn1
InChIInChI=1S/C17H20N4O3/c1-2-16(23)20-15-7-4-3-6-13(15)10-17(24)18-11-14(22)12-21-9-5-8-19-21/h2-9,14,22H,1,10-12H2,(H,18,24)(H,20,23)
InChIKeyMSSHSZGIKJGWTN-UHFFFAOYSA-N
MW328.37 g/mol
LogP0.73
Rot. Bonds8

About N-[2-[2-[(2-hydroxy-3-pyrazol-1-ylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide

N-[2-[2-[(2-hydroxy-3-pyrazol-1-ylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 166420706) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[2-[2-[(2-hydroxy-3-pyrazol-1-ylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-[(2-hydroxy-3-pyrazol-1-ylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID166420706
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC NameN-[2-[2-[(2-hydroxy-3-pyrazol-1-ylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1CC(=O)NCC(O)Cn1cccn1
InChIInChI=1S/C17H20N4O3/c1-2-16(23)20-15-7-4-3-6-13(15)10-17(24)18-11-14(22)12-21-9-5-8-19-21/h2-9,14,22H,1,10-12H2,(H,18,24)(H,20,23)
InChIKeyMSSHSZGIKJGWTN-UHFFFAOYSA-N
XLogP0.73
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[2-[2-[(2-hydroxy-3-pyrazol-1-ylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-[(2-hydroxy-3-pyrazol-1-ylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide (CID 166420706) is N-[2-[2-[(2-hydroxy-3-pyrazol-1-ylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-[(2-hydroxy-3-pyrazol-1-ylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-[(2-hydroxy-3-pyrazol-1-ylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1CC(=O)NCC(O)Cn1cccn1.
What is the InChIKey of N-[2-[2-[(2-hydroxy-3-pyrazol-1-ylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is MSSHSZGIKJGWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-2-16(23)20-15-7-4-3-6-13(15)10-17(24)18-11-14(22)12-21-9-5-8-19-21/h2-9,14,22H,1,10-12H2,(H,18,24)(H,20,23).
What are the key properties of N-[2-[2-[(2-hydroxy-3-pyrazol-1-ylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
N-[2-[2-[(2-hydroxy-3-pyrazol-1-ylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 328.37 g/mol, XLogP of 0.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(2-hydroxy-3-pyrazol-1-ylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166420706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).