(E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide

C16H18N4O4 — CID 96567120

IUPAC(E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCn1cc([C@](C)(O)CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C16H18N4O4/c1-16(22,13-9-18-19(2)10-13)11-17-15(21)8-5-12-3-6-14(7-4-12)20(23)24/h3-10,22H,11H2,1-2H3,(H,17,21)/b8-5+/t16-/m1/s1
InChIKeyGMCTYRJGDIUTCY-CDVVCGDMSA-N
MW330.34 g/mol
LogP1.37
Rot. Bonds6

About (E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 96567120) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is (E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID96567120
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name(E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCn1cc([C@](C)(O)CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C16H18N4O4/c1-16(22,13-9-18-19(2)10-13)11-17-15(21)8-5-12-3-6-14(7-4-12)20(23)24/h3-10,22H,11H2,1-2H3,(H,17,21)/b8-5+/t16-/m1/s1
InChIKeyGMCTYRJGDIUTCY-CDVVCGDMSA-N
XLogP1.37
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-thiophen-3-ylprop-2-enamide
CID 71867261
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 71867266
3-(3-chloro-4-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
CID 111720121
2-(1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methylamino]propan-2-ol
CID 111457743
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methyl-5-nitrobenzamide
CID 111458736
3-(2,4-dimethylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
CID 111720102
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(1-methylindol-3-yl)prop-2-enamide
CID 71863555
(E)-3-(1,3-benzoxazol-2-yl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
CID 96567111
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
CID 75408144
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2,2-dimethylpropanamide
CID 111458807
tert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate
CID 71967740
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide (CID 96567120) is (E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide is Cn1cc([C@](C)(O)CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of (E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is GMCTYRJGDIUTCY-CDVVCGDMSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-16(22,13-9-18-19(2)10-13)11-17-15(21)8-5-12-3-6-14(7-4-12)20(23)24/h3-10,22H,11H2,1-2H3,(H,17,21)/b8-5+/t16-/m1/s1.
What are the key properties of (E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 330.34 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 96567120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).