ethanol;2-(2-methylpyrazol-3-yl)prop-2-enoic acid

C9H14N2O3 — CID 158798966

IUPACethanol;2-(2-methylpyrazol-3-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccnn1C.CCO
InChIInChI=1S/C7H8N2O2.C2H6O/c1-5(7(10)11)6-3-4-8-9(6)2;1-2-3/h3-4H,1H2,2H3,(H,10,11);3H,2H2,1H3
InChIKeyITFRVZSYQMYZPH-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.52
Rot. Bonds2

About ethanol;2-(2-methylpyrazol-3-yl)prop-2-enoic acid

ethanol;2-(2-methylpyrazol-3-yl)prop-2-enoic acid (PubChem CID 158798966) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethanol;2-(2-methylpyrazol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Nameethanol;2-(2-methylpyrazol-3-yl)prop-2-enoic acid
PubChem CID158798966
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Nameethanol;2-(2-methylpyrazol-3-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccnn1C.CCO
InChIInChI=1S/C7H8N2O2.C2H6O/c1-5(7(10)11)6-3-4-8-9(6)2;1-2-3/h3-4H,1H2,2H3,(H,10,11);3H,2H2,1H3
InChIKeyITFRVZSYQMYZPH-UHFFFAOYSA-N
XLogP0.52
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylpyrazol-3-yl)-4-oxobutanoic acid
CID 82407999
1-(2-methylpyrazol-3-yl)-2-phenylbutan-1-one
CID 114972525
2-hydroxy-1-(2-methylpyrazol-3-yl)pentan-1-one
CID 103453934
1-(2-methylpyrazol-3-yl)ethanone;hydrobromide
CID 140678632
2,3-dimethyl-1-(2-methylpyrazol-3-yl)butan-1-one
CID 114972564
2-methyl-N'-(2-methylpyrazole-3-carbonyl)pyrazole-3-carbohydrazide
CID 899926
2-[ethyl-(2-methylpyrazole-3-carbonyl)amino]acetic acid
CID 61011424
4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentane-1,3-dione
CID 106758284
1-(2-methylpyrazol-3-yl)dodecan-1-one
CID 114972635
(2R)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoic acid
CID 78972778
2-ethoxy-1-(2-methylpyrazol-3-yl)pentan-1-one
CID 116707780
2-[(2-methylpyrazole-3-carbonyl)-propylamino]acetic acid
CID 61006717

Frequently Asked Questions

What is the IUPAC name of ethanol;2-(2-methylpyrazol-3-yl)prop-2-enoic acid?
The IUPAC name of ethanol;2-(2-methylpyrazol-3-yl)prop-2-enoic acid (CID 158798966) is ethanol;2-(2-methylpyrazol-3-yl)prop-2-enoic acid.
What is the SMILES notation for ethanol;2-(2-methylpyrazol-3-yl)prop-2-enoic acid?
The canonical SMILES for ethanol;2-(2-methylpyrazol-3-yl)prop-2-enoic acid is C=C(C(=O)O)c1ccnn1C.CCO.
What is the InChIKey of ethanol;2-(2-methylpyrazol-3-yl)prop-2-enoic acid?
The InChIKey is ITFRVZSYQMYZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2.C2H6O/c1-5(7(10)11)6-3-4-8-9(6)2;1-2-3/h3-4H,1H2,2H3,(H,10,11);3H,2H2,1H3.
What are the key properties of ethanol;2-(2-methylpyrazol-3-yl)prop-2-enoic acid?
ethanol;2-(2-methylpyrazol-3-yl)prop-2-enoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2-(2-methylpyrazol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 158798966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).