(E)-3-(3,4-dichlorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]prop-2-enamide

C17H17Cl2N3O2 — CID 75364473

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1ccnn1CC1CCOC1
InChIInChI=1S/C17H17Cl2N3O2/c18-14-3-1-12(9-15(14)19)2-4-17(23)21-16-5-7-20-22(16)10-13-6-8-24-11-13/h1-5,7,9,13H,6,8,10-11H2,(H,21,23)/b4-2+
InChIKeyVOBXPVXXCURKEX-DUXPYHPUSA-N
MW366.25 g/mol
LogP3.88
Rot. Bonds5

About (E)-3-(3,4-dichlorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]prop-2-enamide (PubChem CID 75364473) has the molecular formula C17H17Cl2N3O2 and a molecular weight of 366.25 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]prop-2-enamide
PubChem CID75364473
Molecular FormulaC17H17Cl2N3O2
Molecular Weight366.25 g/mol
Exact Mass365.07
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1ccnn1CC1CCOC1
InChIInChI=1S/C17H17Cl2N3O2/c18-14-3-1-12(9-15(14)19)2-4-17(23)21-16-5-7-20-22(16)10-13-6-8-24-11-13/h1-5,7,9,13H,6,8,10-11H2,(H,21,23)/b4-2+
InChIKeyVOBXPVXXCURKEX-DUXPYHPUSA-N
XLogP3.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(3,4-dichlorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]prop-2-enamide 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-(3,4-dichlorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]prop-2-enamide (CID 75364473) is (E)-3-(3,4-dichlorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1ccnn1CC1CCOC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]prop-2-enamide?
The InChIKey is VOBXPVXXCURKEX-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2/c18-14-3-1-12(9-15(14)19)2-4-17(23)21-16-5-7-20-22(16)10-13-6-8-24-11-13/h1-5,7,9,13H,6,8,10-11H2,(H,21,23)/b4-2+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]prop-2-enamide has a molecular weight of 366.25 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 75364473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).