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

C10H10N2O2 — CID 122240857

IUPAC(E)-3-(1-but-3-ynylpyrazol-4-yl)prop-2-enoic acid
SMILESC#CCCn1cc(/C=C/C(=O)O)cn1
InChIInChI=1S/C10H10N2O2/c1-2-3-6-12-8-9(7-11-12)4-5-10(13)14/h1,4-5,7-8H,3,6H2,(H,13,14)/b5-4+
InChIKeyNTYXMBOOGGKRKK-SNAWJCMRSA-N
MW190.20 g/mol
LogP1.00
Rot. Bonds4

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

(E)-3-(1-but-3-ynylpyrazol-4-yl)prop-2-enoic acid (PubChem CID 122240857) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is (E)-3-(1-but-3-ynylpyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-but-3-ynylpyrazol-4-yl)prop-2-enoic acid
PubChem CID122240857
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name(E)-3-(1-but-3-ynylpyrazol-4-yl)prop-2-enoic acid
SMILESC#CCCn1cc(/C=C/C(=O)O)cn1
InChIInChI=1S/C10H10N2O2/c1-2-3-6-12-8-9(7-11-12)4-5-10(13)14/h1,4-5,7-8H,3,6H2,(H,13,14)/b5-4+
InChIKeyNTYXMBOOGGKRKK-SNAWJCMRSA-N
XLogP1.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(1-but-3-ynylpyrazol-4-yl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-but-3-ynylpyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-but-3-ynylpyrazol-4-yl)prop-2-enoic acid (CID 122240857) is (E)-3-(1-but-3-ynylpyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-but-3-ynylpyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-but-3-ynylpyrazol-4-yl)prop-2-enoic acid is C#CCCn1cc(/C=C/C(=O)O)cn1.
What is the InChIKey of (E)-3-(1-but-3-ynylpyrazol-4-yl)prop-2-enoic acid?
The InChIKey is NTYXMBOOGGKRKK-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-2-3-6-12-8-9(7-11-12)4-5-10(13)14/h1,4-5,7-8H,3,6H2,(H,13,14)/b5-4+.
What are the key properties of (E)-3-(1-but-3-ynylpyrazol-4-yl)prop-2-enoic acid?
(E)-3-(1-but-3-ynylpyrazol-4-yl)prop-2-enoic acid has a molecular weight of 190.20 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-but-3-ynylpyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 122240857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).