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

C21H19Cl2N3O2 — CID 18267641

IUPAC(E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H19Cl2N3O2/c1-2-28-18-8-3-15(4-9-18)5-10-21(27)25-20-11-12-24-26(20)14-16-6-7-17(22)13-19(16)23/h3-13H,2,14H2,1H3,(H,25,27)/b10-5+
InChIKeyGIQDNUNFXQZMBN-BJMVGYQFSA-N
MW416.31 g/mol
LogP5.29
Rot. Bonds7

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

(E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 18267641) has the molecular formula C21H19Cl2N3O2 and a molecular weight of 416.31 g/mol. Its IUPAC name is (E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)prop-2-enamide
PubChem CID18267641
Molecular FormulaC21H19Cl2N3O2
Molecular Weight416.31 g/mol
Exact Mass415.09
IUPAC Name(E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H19Cl2N3O2/c1-2-28-18-8-3-15(4-9-18)5-10-21(27)25-20-11-12-24-26(20)14-16-6-7-17(22)13-19(16)23/h3-13H,2,14H2,1H3,(H,25,27)/b10-5+
InChIKeyGIQDNUNFXQZMBN-BJMVGYQFSA-N
XLogP5.29
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.31
LogP ≤ 55.29
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)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 16567964
(E)-N-(2,5-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227087
(E)-3-(4-propoxyphenyl)-N-(2-propylpyrazol-3-yl)prop-2-enamide
CID 55778222
N-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 886082
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692423
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methoxyacetamide
CID 47020457
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(methylamino)butanamide
CID 119695467
(E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 9440326
2-bromo-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methoxybenzamide
CID 46632512
3-(4-butoxyphenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 4088773
(E)-N-(2-benzylpyrazol-3-yl)-3-phenylprop-2-enamide
CID 7589756
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazine-2-carboxamide
CID 16567956

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)prop-2-enamide (CID 18267641) is (E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is GIQDNUNFXQZMBN-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2/c1-2-28-18-8-3-15(4-9-18)5-10-21(27)25-20-11-12-24-26(20)14-16-6-7-17(22)13-19(16)23/h3-13H,2,14H2,1H3,(H,25,27)/b10-5+.
What are the key properties of (E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)prop-2-enamide?
(E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 416.31 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 18267641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).