(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-ethyl-1H-pyrazol-5-yl)propanamide

C14H18N4O3 — CID 104619226

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-ethyl-1H-pyrazol-5-yl)propanamide
SMILESCCc1cn[nH]c1NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C14H18N4O3/c1-2-9-7-16-18-13(9)17-14(21)10(15)5-8-3-4-11(19)12(20)6-8/h3-4,6-7,10,19-20H,2,5,15H2,1H3,(H2,16,17,18,21)/t10-/m0/s1
InChIKeyQKXTXOCDJDMPGJ-JTQLQIEISA-N
MW290.32 g/mol
LogP0.89
Rot. Bonds5

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-ethyl-1H-pyrazol-5-yl)propanamide

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-ethyl-1H-pyrazol-5-yl)propanamide (PubChem CID 104619226) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-ethyl-1H-pyrazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-ethyl-1H-pyrazol-5-yl)propanamide
PubChem CID104619226
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-ethyl-1H-pyrazol-5-yl)propanamide
SMILESCCc1cn[nH]c1NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C14H18N4O3/c1-2-9-7-16-18-13(9)17-14(21)10(15)5-8-3-4-11(19)12(20)6-8/h3-4,6-7,10,19-20H,2,5,15H2,1H3,(H2,16,17,18,21)/t10-/m0/s1
InChIKeyQKXTXOCDJDMPGJ-JTQLQIEISA-N
XLogP0.89
TPSA124.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-methyl-1H-pyrazol-5-yl)propanamide
CID 104618999
2-amino-N-(4-ethyl-1H-pyrazol-5-yl)-3-phenylpropanamide
CID 104619330
2-amino-N-(4-ethyl-1H-pyrazol-5-yl)pent-4-enamide
CID 104619246
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
3-(3,4-dihydroxyphenyl)-2-methyl-N-(5-methyl-1H-pyrazol-4-yl)propanamide
CID 112521695
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide
CID 63842842
(2S)-2-amino-N-(5-ethyl-1H-pyrazol-3-yl)-3-(4-hydroxyphenyl)propanamide
CID 104618065
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide
CID 61154328
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methylpentan-2-yl)propanamide
CID 61464230
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61275867
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide
CID 62520328

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-ethyl-1H-pyrazol-5-yl)propanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-ethyl-1H-pyrazol-5-yl)propanamide (CID 104619226) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-ethyl-1H-pyrazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-ethyl-1H-pyrazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-ethyl-1H-pyrazol-5-yl)propanamide is CCc1cn[nH]c1NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-ethyl-1H-pyrazol-5-yl)propanamide?
The InChIKey is QKXTXOCDJDMPGJ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N4O3/c1-2-9-7-16-18-13(9)17-14(21)10(15)5-8-3-4-11(19)12(20)6-8/h3-4,6-7,10,19-20H,2,5,15H2,1H3,(H2,16,17,18,21)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-ethyl-1H-pyrazol-5-yl)propanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-ethyl-1H-pyrazol-5-yl)propanamide has a molecular weight of 290.32 g/mol, XLogP of 0.89, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-ethyl-1H-pyrazol-5-yl)propanamide is sourced from PubChem (CID 104619226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).