ethyl 2-acetamido-2-(1H-pyrazol-5-ylamino)acetate

C9H14N4O3 — CID 14860690

IUPACethyl 2-acetamido-2-(1H-pyrazol-5-ylamino)acetate
SMILESCCOC(=O)C(NC(C)=O)Nc1ccn[nH]1
InChIInChI=1S/C9H14N4O3/c1-3-16-9(15)8(11-6(2)14)12-7-4-5-10-13-7/h4-5,8H,3H2,1-2H3,(H,11,14)(H2,10,12,13)
InChIKeyRJYZQDBBMXXJKF-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.15
Rot. Bonds5

About ethyl 2-acetamido-2-(1H-pyrazol-5-ylamino)acetate

ethyl 2-acetamido-2-(1H-pyrazol-5-ylamino)acetate (PubChem CID 14860690) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is ethyl 2-acetamido-2-(1H-pyrazol-5-ylamino)acetate.

Molecular Properties

Compound Nameethyl 2-acetamido-2-(1H-pyrazol-5-ylamino)acetate
PubChem CID14860690
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Nameethyl 2-acetamido-2-(1H-pyrazol-5-ylamino)acetate
SMILESCCOC(=O)C(NC(C)=O)Nc1ccn[nH]1
InChIInChI=1S/C9H14N4O3/c1-3-16-9(15)8(11-6(2)14)12-7-4-5-10-13-7/h4-5,8H,3H2,1-2H3,(H,11,14)(H2,10,12,13)
InChIKeyRJYZQDBBMXXJKF-UHFFFAOYSA-N
XLogP-0.15
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetamido-2-(methylamino)acetate
CID 14860687
ethyl (2S)-2-amino-3-(1H-pyrazol-5-yl)propanoate
CID 94905304
2-acetamido-N-(1H-pyrazol-5-yl)propanamide
CID 61393558
ethyl 2-(1H-pyrazol-5-yl)butanoate
CID 176656785
acetamido 2-(1H-pyrazol-5-ylamino)acetate
CID 54266303
2-propyl-N-(1H-pyrazol-5-yl)pentanamide
CID 115532341
ethyl 2-[1-(1H-pyrazol-5-yl)ethylamino]propanoate
CID 61498518
2-(carbamoylamino)-3-methyl-N-(1H-pyrazol-5-yl)pentanamide
CID 61393913
2-methoxy-N-(1H-pyrazol-5-yl)propanamide
CID 115596669
ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate
CID 70863317
ethyl 3-hydroxy-2-(pyridine-2-carbonylamino)propanoate
CID 70817337
ethyl 2-acetamido-2-chloroacetate
CID 44557246

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-2-(1H-pyrazol-5-ylamino)acetate?
The IUPAC name of ethyl 2-acetamido-2-(1H-pyrazol-5-ylamino)acetate (CID 14860690) is ethyl 2-acetamido-2-(1H-pyrazol-5-ylamino)acetate.
What is the SMILES notation for ethyl 2-acetamido-2-(1H-pyrazol-5-ylamino)acetate?
The canonical SMILES for ethyl 2-acetamido-2-(1H-pyrazol-5-ylamino)acetate is CCOC(=O)C(NC(C)=O)Nc1ccn[nH]1.
What is the InChIKey of ethyl 2-acetamido-2-(1H-pyrazol-5-ylamino)acetate?
The InChIKey is RJYZQDBBMXXJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-3-16-9(15)8(11-6(2)14)12-7-4-5-10-13-7/h4-5,8H,3H2,1-2H3,(H,11,14)(H2,10,12,13).
What are the key properties of ethyl 2-acetamido-2-(1H-pyrazol-5-ylamino)acetate?
ethyl 2-acetamido-2-(1H-pyrazol-5-ylamino)acetate has a molecular weight of 226.24 g/mol, XLogP of -0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-2-(1H-pyrazol-5-ylamino)acetate is sourced from PubChem (CID 14860690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).