methyl 2-formyl-3-(5-methyl-1H-pyrazol-4-yl)propanoate

C9H12N2O3 — CID 88532352

IUPACmethyl 2-formyl-3-(5-methyl-1H-pyrazol-4-yl)propanoate
SMILESCOC(=O)C(C=O)Cc1cn[nH]c1C
InChIInChI=1S/C9H12N2O3/c1-6-7(4-10-11-6)3-8(5-12)9(13)14-2/h4-5,8H,3H2,1-2H3,(H,10,11)
InChIKeyTUHRXYZUSQXNTQ-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.25
Rot. Bonds4

About methyl 2-formyl-3-(5-methyl-1H-pyrazol-4-yl)propanoate

methyl 2-formyl-3-(5-methyl-1H-pyrazol-4-yl)propanoate (PubChem CID 88532352) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl 2-formyl-3-(5-methyl-1H-pyrazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-formyl-3-(5-methyl-1H-pyrazol-4-yl)propanoate
PubChem CID88532352
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namemethyl 2-formyl-3-(5-methyl-1H-pyrazol-4-yl)propanoate
SMILESCOC(=O)C(C=O)Cc1cn[nH]c1C
InChIInChI=1S/C9H12N2O3/c1-6-7(4-10-11-6)3-8(5-12)9(13)14-2/h4-5,8H,3H2,1-2H3,(H,10,11)
InChIKeyTUHRXYZUSQXNTQ-UHFFFAOYSA-N
XLogP0.25
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-formyl-3-(5-methyl-1H-pyrazol-4-yl)propanoate?
The IUPAC name of methyl 2-formyl-3-(5-methyl-1H-pyrazol-4-yl)propanoate (CID 88532352) is methyl 2-formyl-3-(5-methyl-1H-pyrazol-4-yl)propanoate.
What is the SMILES notation for methyl 2-formyl-3-(5-methyl-1H-pyrazol-4-yl)propanoate?
The canonical SMILES for methyl 2-formyl-3-(5-methyl-1H-pyrazol-4-yl)propanoate is COC(=O)C(C=O)Cc1cn[nH]c1C.
What is the InChIKey of methyl 2-formyl-3-(5-methyl-1H-pyrazol-4-yl)propanoate?
The InChIKey is TUHRXYZUSQXNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6-7(4-10-11-6)3-8(5-12)9(13)14-2/h4-5,8H,3H2,1-2H3,(H,10,11).
What are the key properties of methyl 2-formyl-3-(5-methyl-1H-pyrazol-4-yl)propanoate?
methyl 2-formyl-3-(5-methyl-1H-pyrazol-4-yl)propanoate has a molecular weight of 196.21 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-3-(5-methyl-1H-pyrazol-4-yl)propanoate is sourced from PubChem (CID 88532352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).