(E)-3-(1-prop-2-enylpyrazol-4-yl)prop-2-enoic acid

C9H10N2O2 — CID 122240460

IUPAC(E)-3-(1-prop-2-enylpyrazol-4-yl)prop-2-enoic acid
SMILESC=CCn1cc(/C=C/C(=O)O)cn1
InChIInChI=1S/C9H10N2O2/c1-2-5-11-7-8(6-10-11)3-4-9(12)13/h2-4,6-7H,1,5H2,(H,12,13)/b4-3+
InChIKeyOLNYZYVDEQSDFC-ONEGZZNKSA-N
MW178.19 g/mol
LogP1.17
Rot. Bonds4

About (E)-3-(1-prop-2-enylpyrazol-4-yl)prop-2-enoic acid

(E)-3-(1-prop-2-enylpyrazol-4-yl)prop-2-enoic acid (PubChem CID 122240460) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is (E)-3-(1-prop-2-enylpyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-prop-2-enylpyrazol-4-yl)prop-2-enoic acid
PubChem CID122240460
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name(E)-3-(1-prop-2-enylpyrazol-4-yl)prop-2-enoic acid
SMILESC=CCn1cc(/C=C/C(=O)O)cn1
InChIInChI=1S/C9H10N2O2/c1-2-5-11-7-8(6-10-11)3-4-9(12)13/h2-4,6-7H,1,5H2,(H,12,13)/b4-3+
InChIKeyOLNYZYVDEQSDFC-ONEGZZNKSA-N
XLogP1.17
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-prop-2-enylpyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-prop-2-enylpyrazol-4-yl)prop-2-enoic acid (CID 122240460) is (E)-3-(1-prop-2-enylpyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-prop-2-enylpyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-prop-2-enylpyrazol-4-yl)prop-2-enoic acid is C=CCn1cc(/C=C/C(=O)O)cn1.
What is the InChIKey of (E)-3-(1-prop-2-enylpyrazol-4-yl)prop-2-enoic acid?
The InChIKey is OLNYZYVDEQSDFC-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-2-5-11-7-8(6-10-11)3-4-9(12)13/h2-4,6-7H,1,5H2,(H,12,13)/b4-3+.
What are the key properties of (E)-3-(1-prop-2-enylpyrazol-4-yl)prop-2-enoic acid?
(E)-3-(1-prop-2-enylpyrazol-4-yl)prop-2-enoic acid has a molecular weight of 178.19 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-prop-2-enylpyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 122240460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).