N-[3-[2-[[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]amino]-2-oxoethyl]phenyl]prop-2-enamide

C17H20N4O3 — CID 166421596

IUPACN-[3-[2-[[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC(=O)NC(CO)c2cnn(C)c2)c1
InChIInChI=1S/C17H20N4O3/c1-3-16(23)19-14-6-4-5-12(7-14)8-17(24)20-15(11-22)13-9-18-21(2)10-13/h3-7,9-10,15,22H,1,8,11H2,2H3,(H,19,23)(H,20,24)
InChIKeyJSPCWVUULZXNOZ-UHFFFAOYSA-N
MW328.37 g/mol
LogP0.94
Rot. Bonds7

About N-[3-[2-[[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]amino]-2-oxoethyl]phenyl]prop-2-enamide

N-[3-[2-[[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]amino]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 166421596) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[3-[2-[[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]amino]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID166421596
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC NameN-[3-[2-[[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC(=O)NC(CO)c2cnn(C)c2)c1
InChIInChI=1S/C17H20N4O3/c1-3-16(23)19-14-6-4-5-12(7-14)8-17(24)20-15(11-22)13-9-18-21(2)10-13/h3-7,9-10,15,22H,1,8,11H2,2H3,(H,19,23)(H,20,24)
InChIKeyJSPCWVUULZXNOZ-UHFFFAOYSA-N
XLogP0.94
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.94
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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Related Compounds

N-propan-2-yl-1-[[2-[3-(prop-2-enoylamino)phenyl]acetyl]amino]cyclohexane-1-carboxamide
CID 166421657
N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421790
N-[3-[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421718
2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid
CID 115287988
1-[(1S)-2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(1R)-2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 97245239
N-[(1S)-2-hydroxy-1-phenylethyl]-2-(3-methylphenyl)acetamide
CID 103945384
1-(3-acetylphenyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 45147173
N-[3-[2-[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421664
N-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide
CID 139018846
N-[(1-methylpyrazol-4-yl)-pyridin-2-ylmethyl]prop-2-enamide
CID 166428675
2-(3-hydroxyphenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 103946363
2-(3-hydroxyphenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
CID 103946380

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]amino]-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]amino]-2-oxoethyl]phenyl]prop-2-enamide (CID 166421596) is N-[3-[2-[[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]amino]-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]amino]-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]amino]-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CC(=O)NC(CO)c2cnn(C)c2)c1.
What is the InChIKey of N-[3-[2-[[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]amino]-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is JSPCWVUULZXNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-3-16(23)19-14-6-4-5-12(7-14)8-17(24)20-15(11-22)13-9-18-21(2)10-13/h3-7,9-10,15,22H,1,8,11H2,2H3,(H,19,23)(H,20,24).
What are the key properties of N-[3-[2-[[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]amino]-2-oxoethyl]phenyl]prop-2-enamide?
N-[3-[2-[[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]amino]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 328.37 g/mol, XLogP of 0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]amino]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166421596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).