(E)-3-(2,4-dichlorophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide

C13H11Cl2N3O — CID 54896919

IUPAC(E)-3-(2,4-dichlorophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NCc1cn[nH]c1
InChIInChI=1S/C13H11Cl2N3O/c14-11-3-1-10(12(15)5-11)2-4-13(19)16-6-9-7-17-18-8-9/h1-5,7-8H,6H2,(H,16,19)(H,17,18)/b4-2+
InChIKeyDIJBCIKVDNFCOD-DUXPYHPUSA-N
MW296.16 g/mol
LogP3.05
Rot. Bonds4

About (E)-3-(2,4-dichlorophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide

(E)-3-(2,4-dichlorophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide (PubChem CID 54896919) has the molecular formula C13H11Cl2N3O and a molecular weight of 296.16 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
PubChem CID54896919
Molecular FormulaC13H11Cl2N3O
Molecular Weight296.16 g/mol
Exact Mass295.03
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NCc1cn[nH]c1
InChIInChI=1S/C13H11Cl2N3O/c14-11-3-1-10(12(15)5-11)2-4-13(19)16-6-9-7-17-18-8-9/h1-5,7-8H,6H2,(H,16,19)(H,17,18)/b4-2+
InChIKeyDIJBCIKVDNFCOD-DUXPYHPUSA-N
XLogP3.05
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 887747
(E)-3-[2-chloro-4-(1H-pyrazol-4-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 81293765
3-(2,4-dichlorophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide
CID 77075438
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6113892
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
CID 3322960
N-(1H-pyrazol-4-ylmethyl)but-2-enamide
CID 76864423
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6166785
4-[(E)-3-oxo-3-(1H-pyrazol-4-ylmethylamino)prop-1-enyl]benzamide
CID 61000886
2-(4-chlorophenyl)-N-(1H-pyrazol-4-ylmethyl)acetamide
CID 60736185
(E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 82335727
N-[2-(3-chlorophenyl)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 5056399
2-bromo-4-chloro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 113257865

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide (CID 54896919) is (E)-3-(2,4-dichlorophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1Cl)NCc1cn[nH]c1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide?
The InChIKey is DIJBCIKVDNFCOD-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H11Cl2N3O/c14-11-3-1-10(12(15)5-11)2-4-13(19)16-6-9-7-17-18-8-9/h1-5,7-8H,6H2,(H,16,19)(H,17,18)/b4-2+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide has a molecular weight of 296.16 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 54896919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).