3-methoxy-2-[(5-methyl-1H-pyrazol-4-yl)methyl]prop-2-enoic acid

C9H12N2O3 — CID 69036174

IUPAC3-methoxy-2-[(5-methyl-1H-pyrazol-4-yl)methyl]prop-2-enoic acid
SMILESCOC=C(Cc1cn[nH]c1C)C(=O)O
InChIInChI=1S/C9H12N2O3/c1-6-7(4-10-11-6)3-8(5-14-2)9(12)13/h4-5H,3H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyZKXVFYKTZMBWOH-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.88
Rot. Bonds4

About 3-methoxy-2-[(5-methyl-1H-pyrazol-4-yl)methyl]prop-2-enoic acid

3-methoxy-2-[(5-methyl-1H-pyrazol-4-yl)methyl]prop-2-enoic acid (PubChem CID 69036174) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-methoxy-2-[(5-methyl-1H-pyrazol-4-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(5-methyl-1H-pyrazol-4-yl)methyl]prop-2-enoic acid
PubChem CID69036174
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-methoxy-2-[(5-methyl-1H-pyrazol-4-yl)methyl]prop-2-enoic acid
SMILESCOC=C(Cc1cn[nH]c1C)C(=O)O
InChIInChI=1S/C9H12N2O3/c1-6-7(4-10-11-6)3-8(5-14-2)9(12)13/h4-5H,3H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyZKXVFYKTZMBWOH-UHFFFAOYSA-N
XLogP0.88
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(5-methyl-1H-pyrazol-4-yl)methyl]prop-2-enoic acid?
The IUPAC name of 3-methoxy-2-[(5-methyl-1H-pyrazol-4-yl)methyl]prop-2-enoic acid (CID 69036174) is 3-methoxy-2-[(5-methyl-1H-pyrazol-4-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 3-methoxy-2-[(5-methyl-1H-pyrazol-4-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 3-methoxy-2-[(5-methyl-1H-pyrazol-4-yl)methyl]prop-2-enoic acid is COC=C(Cc1cn[nH]c1C)C(=O)O.
What is the InChIKey of 3-methoxy-2-[(5-methyl-1H-pyrazol-4-yl)methyl]prop-2-enoic acid?
The InChIKey is ZKXVFYKTZMBWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6-7(4-10-11-6)3-8(5-14-2)9(12)13/h4-5H,3H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 3-methoxy-2-[(5-methyl-1H-pyrazol-4-yl)methyl]prop-2-enoic acid?
3-methoxy-2-[(5-methyl-1H-pyrazol-4-yl)methyl]prop-2-enoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(5-methyl-1H-pyrazol-4-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 69036174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).