N-[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-3-(prop-2-enoylamino)benzamide

C16H18N4O3 — CID 166412228

IUPACN-[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)NCC(O)c2ccnn2C)c1
InChIInChI=1S/C16H18N4O3/c1-3-15(22)19-12-6-4-5-11(9-12)16(23)17-10-14(21)13-7-8-18-20(13)2/h3-9,14,21H,1,10H2,2H3,(H,17,23)(H,19,22)
InChIKeyQDENVSIGLKLQLC-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.01
Rot. Bonds6

About N-[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-3-(prop-2-enoylamino)benzamide

N-[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-3-(prop-2-enoylamino)benzamide (PubChem CID 166412228) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is N-[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-3-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-3-(prop-2-enoylamino)benzamide
PubChem CID166412228
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC NameN-[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)NCC(O)c2ccnn2C)c1
InChIInChI=1S/C16H18N4O3/c1-3-15(22)19-12-6-4-5-11(9-12)16(23)17-10-14(21)13-7-8-18-20(13)2/h3-9,14,21H,1,10H2,2H3,(H,17,23)(H,19,22)
InChIKeyQDENVSIGLKLQLC-UHFFFAOYSA-N
XLogP1.01
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.01
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-[(2S)-2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-3-methyl-4-morpholin-4-ylbenzamide
CID 164642958
N-[3-(diethylcarbamoyl)phenyl]-3-(prop-2-enoylamino)benzamide
CID 141125198
4-cyclohexyl-N-[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]benzamide
CID 136566340
N-[(4-morpholin-4-yloxan-4-yl)methyl]-3-(prop-2-enoylamino)benzamide
CID 166407354
N-[[6-(hydroxymethyl)-5-methyl-8-oxa-5-azaspiro[3.5]nonan-6-yl]methyl]-3-(prop-2-enoylamino)benzamide
CID 166407385
N,N-diethyl-3-(prop-2-enoylamino)benzamide
CID 43616413
N-[3-(2-hydroxypropylcarbamoyl)phenyl]furan-2-carboxamide
CID 78897732
N-[(2,2-difluoro-1-phenylcyclopropyl)methyl]-3-(prop-2-enoylamino)benzamide
CID 166412242
N-(4-iodophenyl)-3-(prop-2-enoylamino)benzamide
CID 166287423
3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
CID 63303109
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzamide
CID 90496187
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-3-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-3-(prop-2-enoylamino)benzamide (CID 166412228) is N-[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-3-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-3-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-3-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1cccc(C(=O)NCC(O)c2ccnn2C)c1.
What is the InChIKey of N-[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-3-(prop-2-enoylamino)benzamide?
The InChIKey is QDENVSIGLKLQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-3-15(22)19-12-6-4-5-11(9-12)16(23)17-10-14(21)13-7-8-18-20(13)2/h3-9,14,21H,1,10H2,2H3,(H,17,23)(H,19,22).
What are the key properties of N-[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-3-(prop-2-enoylamino)benzamide?
N-[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-3-(prop-2-enoylamino)benzamide has a molecular weight of 314.35 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-3-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166412228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).