methyl 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoate

C10H14N2O3 — CID 30491482

IUPACmethyl 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoate
SMILESCOC(=O)CCn1nc(C)c(C=O)c1C
InChIInChI=1S/C10H14N2O3/c1-7-9(6-13)8(2)12(11-7)5-4-10(14)15-3/h6H,4-5H2,1-3H3
InChIKeyNDUFFKJPKSHLPD-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.88
Rot. Bonds4

About methyl 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoate

methyl 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoate (PubChem CID 30491482) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoate
PubChem CID30491482
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Namemethyl 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoate
SMILESCOC(=O)CCn1nc(C)c(C=O)c1C
InChIInChI=1S/C10H14N2O3/c1-7-9(6-13)8(2)12(11-7)5-4-10(14)15-3/h6H,4-5H2,1-3H3
InChIKeyNDUFFKJPKSHLPD-UHFFFAOYSA-N
XLogP0.88
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoate?
The IUPAC name of methyl 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoate (CID 30491482) is methyl 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoate?
The canonical SMILES for methyl 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoate is COC(=O)CCn1nc(C)c(C=O)c1C.
What is the InChIKey of methyl 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoate?
The InChIKey is NDUFFKJPKSHLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-7-9(6-13)8(2)12(11-7)5-4-10(14)15-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoate?
methyl 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoate has a molecular weight of 210.23 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoate is sourced from PubChem (CID 30491482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).