methyl 4-formyl-1H-pyrazole-5-carboxylate

C6H6N2O3 — CID 52644169

IUPACmethyl 4-formyl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1C=O
InChIInChI=1S/C6H6N2O3/c1-11-6(10)5-4(3-9)2-7-8-5/h2-3H,1H3,(H,7,8)
InChIKeyBAJJMGRQZURDLB-UHFFFAOYSA-N
MW154.12 g/mol
LogP0.01
Rot. Bonds2

About methyl 4-formyl-1H-pyrazole-5-carboxylate

methyl 4-formyl-1H-pyrazole-5-carboxylate (PubChem CID 52644169) has the molecular formula C6H6N2O3 and a molecular weight of 154.12 g/mol. Its IUPAC name is methyl 4-formyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-formyl-1H-pyrazole-5-carboxylate
PubChem CID52644169
Molecular FormulaC6H6N2O3
Molecular Weight154.12 g/mol
Exact Mass154.04
IUPAC Namemethyl 4-formyl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1C=O
InChIInChI=1S/C6H6N2O3/c1-11-6(10)5-4(3-9)2-7-8-5/h2-3H,1H3,(H,7,8)
InChIKeyBAJJMGRQZURDLB-UHFFFAOYSA-N
XLogP0.01
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-formyl-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-formyl-1H-pyrazole-5-carboxylate (CID 52644169) is methyl 4-formyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-formyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-formyl-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]ncc1C=O.
What is the InChIKey of methyl 4-formyl-1H-pyrazole-5-carboxylate?
The InChIKey is BAJJMGRQZURDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3/c1-11-6(10)5-4(3-9)2-7-8-5/h2-3H,1H3,(H,7,8).
What are the key properties of methyl 4-formyl-1H-pyrazole-5-carboxylate?
methyl 4-formyl-1H-pyrazole-5-carboxylate has a molecular weight of 154.12 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 52644169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).