ethyl 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetate

C8H10N4O5 — CID 3686369

IUPACethyl 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C8H10N4O5/c1-2-17-6(13)4-9-8(14)7-5(12(15)16)3-10-11-7/h3H,2,4H2,1H3,(H,9,14)(H,10,11)
InChIKeyPCIXYKHPINYCRR-UHFFFAOYSA-N
MW242.19 g/mol
LogP-0.39
Rot. Bonds5

About ethyl 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetate

ethyl 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetate (PubChem CID 3686369) has the molecular formula C8H10N4O5 and a molecular weight of 242.19 g/mol. Its IUPAC name is ethyl 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetate
PubChem CID3686369
Molecular FormulaC8H10N4O5
Molecular Weight242.19 g/mol
Exact Mass242.07
IUPAC Nameethyl 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C8H10N4O5/c1-2-17-6(13)4-9-8(14)7-5(12(15)16)3-10-11-7/h3H,2,4H2,1H3,(H,9,14)(H,10,11)
InChIKeyPCIXYKHPINYCRR-UHFFFAOYSA-N
XLogP-0.39
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetate (CID 3686369) is ethyl 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetate is CCOC(=O)CNC(=O)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetate?
The InChIKey is PCIXYKHPINYCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O5/c1-2-17-6(13)4-9-8(14)7-5(12(15)16)3-10-11-7/h3H,2,4H2,1H3,(H,9,14)(H,10,11).
What are the key properties of ethyl 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetate?
ethyl 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetate has a molecular weight of 242.19 g/mol, XLogP of -0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetate is sourced from PubChem (CID 3686369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).