(E)-3-[5-(diethylamino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

C12H19N3O2 — CID 29018605

IUPAC(E)-3-[5-(diethylamino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCCN(CC)c1c(/C=C/C(=O)O)c(C)nn1C
InChIInChI=1S/C12H19N3O2/c1-5-15(6-2)12-10(7-8-11(16)17)9(3)13-14(12)4/h7-8H,5-6H2,1-4H3,(H,16,17)/b8-7+
InChIKeyQXULTZGSQXSNCE-BQYQJAHWSA-N
MW237.30 g/mol
LogP1.67
Rot. Bonds5

About (E)-3-[5-(diethylamino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

(E)-3-[5-(diethylamino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 29018605) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is (E)-3-[5-(diethylamino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(diethylamino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID29018605
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name(E)-3-[5-(diethylamino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCCN(CC)c1c(/C=C/C(=O)O)c(C)nn1C
InChIInChI=1S/C12H19N3O2/c1-5-15(6-2)12-10(7-8-11(16)17)9(3)13-14(12)4/h7-8H,5-6H2,1-4H3,(H,16,17)/b8-7+
InChIKeyQXULTZGSQXSNCE-BQYQJAHWSA-N
XLogP1.67
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[5-(diethylamino)-1,3-dimethylpyrazol-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-[5-(diethylamino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(diethylamino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 29018605) is (E)-3-[5-(diethylamino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(diethylamino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(diethylamino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is CCN(CC)c1c(/C=C/C(=O)O)c(C)nn1C.
What is the InChIKey of (E)-3-[5-(diethylamino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is QXULTZGSQXSNCE-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-5-15(6-2)12-10(7-8-11(16)17)9(3)13-14(12)4/h7-8H,5-6H2,1-4H3,(H,16,17)/b8-7+.
What are the key properties of (E)-3-[5-(diethylamino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[5-(diethylamino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(diethylamino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 29018605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).