(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide

C21H20Cl2N4O — CID 39897463

IUPAC(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/C(=O)NCCc1ccccn1
InChIInChI=1S/C21H20Cl2N4O/c1-15-19(9-10-20(28)25-13-11-18-4-2-3-12-24-18)21(23)27(26-15)14-16-5-7-17(22)8-6-16/h2-10,12H,11,13-14H2,1H3,(H,25,28)/b10-9+
InChIKeyTWCLKQYQODMVDF-MDZDMXLPSA-N
MW415.32 g/mol
LogP4.31
Rot. Bonds7

About (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide

(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide (PubChem CID 39897463) has the molecular formula C21H20Cl2N4O and a molecular weight of 415.32 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide
PubChem CID39897463
Molecular FormulaC21H20Cl2N4O
Molecular Weight415.32 g/mol
Exact Mass414.10
IUPAC Name(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/C(=O)NCCc1ccccn1
InChIInChI=1S/C21H20Cl2N4O/c1-15-19(9-10-20(28)25-13-11-18-4-2-3-12-24-18)21(23)27(26-15)14-16-5-7-17(22)8-6-16/h2-10,12H,11,13-14H2,1H3,(H,25,28)/b10-9+
InChIKeyTWCLKQYQODMVDF-MDZDMXLPSA-N
XLogP4.31
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-propylprop-2-enamide
CID 25393440
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide
CID 78854709
(E)-N-butan-2-yl-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
CID 55334914
(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide
CID 55924142
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 9087844
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 33426934
3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide
CID 76866163
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 29298778
(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 26908817
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide
CID 8872138
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 110000927
2-oxopropyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2499303

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide (CID 39897463) is (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide is Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/C(=O)NCCc1ccccn1.
What is the InChIKey of (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide?
The InChIKey is TWCLKQYQODMVDF-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H20Cl2N4O/c1-15-19(9-10-20(28)25-13-11-18-4-2-3-12-24-18)21(23)27(26-15)14-16-5-7-17(22)8-6-16/h2-10,12H,11,13-14H2,1H3,(H,25,28)/b10-9+.
What are the key properties of (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide?
(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide has a molecular weight of 415.32 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide is sourced from PubChem (CID 39897463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).