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

C13H16N4O3 — CID 104618999

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-methyl-1H-pyrazol-5-yl)propanamide
SMILESCc1cn[nH]c1NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C13H16N4O3/c1-7-6-15-17-12(7)16-13(20)9(14)4-8-2-3-10(18)11(19)5-8/h2-3,5-6,9,18-19H,4,14H2,1H3,(H2,15,16,17,20)/t9-/m0/s1
InChIKeyQTQNIMIKNIOULM-VIFPVBQESA-N
MW276.30 g/mol
LogP0.64
Rot. Bonds4

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

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-methyl-1H-pyrazol-5-yl)propanamide (PubChem CID 104618999) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-methyl-1H-pyrazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-methyl-1H-pyrazol-5-yl)propanamide
PubChem CID104618999
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-methyl-1H-pyrazol-5-yl)propanamide
SMILESCc1cn[nH]c1NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C13H16N4O3/c1-7-6-15-17-12(7)16-13(20)9(14)4-8-2-3-10(18)11(19)5-8/h2-3,5-6,9,18-19H,4,14H2,1H3,(H2,15,16,17,20)/t9-/m0/s1
InChIKeyQTQNIMIKNIOULM-VIFPVBQESA-N
XLogP0.64
TPSA124.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.64
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-ethyl-1H-pyrazol-5-yl)propanamide
CID 104619226
2-amino-N-(4-methyl-1H-pyrazol-5-yl)butanamide
CID 104618928
3-(3,4-dihydroxyphenyl)-2-methyl-N-(5-methyl-1H-pyrazol-4-yl)propanamide
CID 112521695
2-amino-N-(4-methyl-1H-pyrazol-5-yl)pent-4-enamide
CID 104619019
(2R)-2-amino-N-(4-hydroxy-3-methylphenyl)-3-(4-hydroxyphenyl)propanamide
CID 104905420
CID 175932180
CID 175932180
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
2-amino-N-(4-ethyl-1H-pyrazol-5-yl)-3-phenylpropanamide
CID 104619330
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide
CID 63842842
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61275867
ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-methyl-1H-pyrazol-5-yl)propanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-methyl-1H-pyrazol-5-yl)propanamide (CID 104618999) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-methyl-1H-pyrazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-methyl-1H-pyrazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-methyl-1H-pyrazol-5-yl)propanamide is Cc1cn[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-methyl-1H-pyrazol-5-yl)propanamide?
The InChIKey is QTQNIMIKNIOULM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N4O3/c1-7-6-15-17-12(7)16-13(20)9(14)4-8-2-3-10(18)11(19)5-8/h2-3,5-6,9,18-19H,4,14H2,1H3,(H2,15,16,17,20)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-methyl-1H-pyrazol-5-yl)propanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(4-methyl-1H-pyrazol-5-yl)propanamide has a molecular weight of 276.30 g/mol, XLogP of 0.64, 4 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-methyl-1H-pyrazol-5-yl)propanamide is sourced from PubChem (CID 104618999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).