(5-ethyl-3-formylpyrazol-1-yl)methyl pyrimidine-4-carboxylate

C12H12N4O3 — CID 91087257

IUPAC(5-ethyl-3-formylpyrazol-1-yl)methyl pyrimidine-4-carboxylate
SMILESCCc1cc(C=O)nn1COC(=O)c1ccncn1
InChIInChI=1S/C12H12N4O3/c1-2-10-5-9(6-17)15-16(10)8-19-12(18)11-3-4-13-7-14-11/h3-7H,2,8H2,1H3
InChIKeyAYDVSGUOHFJARG-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.86
Rot. Bonds5

About (5-ethyl-3-formylpyrazol-1-yl)methyl pyrimidine-4-carboxylate

(5-ethyl-3-formylpyrazol-1-yl)methyl pyrimidine-4-carboxylate (PubChem CID 91087257) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is (5-ethyl-3-formylpyrazol-1-yl)methyl pyrimidine-4-carboxylate.

Molecular Properties

Compound Name(5-ethyl-3-formylpyrazol-1-yl)methyl pyrimidine-4-carboxylate
PubChem CID91087257
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name(5-ethyl-3-formylpyrazol-1-yl)methyl pyrimidine-4-carboxylate
SMILESCCc1cc(C=O)nn1COC(=O)c1ccncn1
InChIInChI=1S/C12H12N4O3/c1-2-10-5-9(6-17)15-16(10)8-19-12(18)11-3-4-13-7-14-11/h3-7H,2,8H2,1H3
InChIKeyAYDVSGUOHFJARG-UHFFFAOYSA-N
XLogP0.86
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-3-formylpyrazol-1-yl)methyl pyrimidine-4-carboxylate?
The IUPAC name of (5-ethyl-3-formylpyrazol-1-yl)methyl pyrimidine-4-carboxylate (CID 91087257) is (5-ethyl-3-formylpyrazol-1-yl)methyl pyrimidine-4-carboxylate.
What is the SMILES notation for (5-ethyl-3-formylpyrazol-1-yl)methyl pyrimidine-4-carboxylate?
The canonical SMILES for (5-ethyl-3-formylpyrazol-1-yl)methyl pyrimidine-4-carboxylate is CCc1cc(C=O)nn1COC(=O)c1ccncn1.
What is the InChIKey of (5-ethyl-3-formylpyrazol-1-yl)methyl pyrimidine-4-carboxylate?
The InChIKey is AYDVSGUOHFJARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-2-10-5-9(6-17)15-16(10)8-19-12(18)11-3-4-13-7-14-11/h3-7H,2,8H2,1H3.
What are the key properties of (5-ethyl-3-formylpyrazol-1-yl)methyl pyrimidine-4-carboxylate?
(5-ethyl-3-formylpyrazol-1-yl)methyl pyrimidine-4-carboxylate has a molecular weight of 260.25 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-3-formylpyrazol-1-yl)methyl pyrimidine-4-carboxylate is sourced from PubChem (CID 91087257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).