methyl 5-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]-1H-pyrazole-4-carboxylate

C9H11N3O4 — CID 122388262

IUPACmethyl 5-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]-1H-pyrazole-4-carboxylate
SMILESCOC(=O)/C=C/Nc1[nH]ncc1C(=O)OC
InChIInChI=1S/C9H11N3O4/c1-15-7(13)3-4-10-8-6(5-11-12-8)9(14)16-2/h3-5H,1-2H3,(H2,10,11,12)/b4-3+
InChIKeyYLTXGFAWJIRXDN-ONEGZZNKSA-N
MW225.20 g/mol
LogP0.29
Rot. Bonds4

About methyl 5-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]-1H-pyrazole-4-carboxylate

methyl 5-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]-1H-pyrazole-4-carboxylate (PubChem CID 122388262) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is methyl 5-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]-1H-pyrazole-4-carboxylate
PubChem CID122388262
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Namemethyl 5-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]-1H-pyrazole-4-carboxylate
SMILESCOC(=O)/C=C/Nc1[nH]ncc1C(=O)OC
InChIInChI=1S/C9H11N3O4/c1-15-7(13)3-4-10-8-6(5-11-12-8)9(14)16-2/h3-5H,1-2H3,(H2,10,11,12)/b4-3+
InChIKeyYLTXGFAWJIRXDN-ONEGZZNKSA-N
XLogP0.29
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]-1H-pyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]-1H-pyrazole-4-carboxylate (CID 122388262) is methyl 5-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]-1H-pyrazole-4-carboxylate is COC(=O)/C=C/Nc1[nH]ncc1C(=O)OC.
What is the InChIKey of methyl 5-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]-1H-pyrazole-4-carboxylate?
The InChIKey is YLTXGFAWJIRXDN-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-15-7(13)3-4-10-8-6(5-11-12-8)9(14)16-2/h3-5H,1-2H3,(H2,10,11,12)/b4-3+.
What are the key properties of methyl 5-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]-1H-pyrazole-4-carboxylate?
methyl 5-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]-1H-pyrazole-4-carboxylate has a molecular weight of 225.20 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 122388262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).