(2,4-dichlorophenyl)-[1,3-dimethyl-5-[2-(N-prop-2-enylanilino)ethoxy]pyrazol-4-yl]methanone

C23H23Cl2N3O2 — CID 13361381

IUPAC(2,4-dichlorophenyl)-[1,3-dimethyl-5-[2-(N-prop-2-enylanilino)ethoxy]pyrazol-4-yl]methanone
SMILESC=CCN(CCOc1c(C(=O)c2ccc(Cl)cc2Cl)c(C)nn1C)c1ccccc1
InChIInChI=1S/C23H23Cl2N3O2/c1-4-12-28(18-8-6-5-7-9-18)13-14-30-23-21(16(2)26-27(23)3)22(29)19-11-10-17(24)15-20(19)25/h4-11,15H,1,12-14H2,2-3H3
InChIKeyIZRCWMLPDRCNCI-UHFFFAOYSA-N
MW444.36 g/mol
LogP5.34
Rot. Bonds9

About (2,4-dichlorophenyl)-[1,3-dimethyl-5-[2-(N-prop-2-enylanilino)ethoxy]pyrazol-4-yl]methanone

(2,4-dichlorophenyl)-[1,3-dimethyl-5-[2-(N-prop-2-enylanilino)ethoxy]pyrazol-4-yl]methanone (PubChem CID 13361381) has the molecular formula C23H23Cl2N3O2 and a molecular weight of 444.36 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-[1,3-dimethyl-5-[2-(N-prop-2-enylanilino)ethoxy]pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-[1,3-dimethyl-5-[2-(N-prop-2-enylanilino)ethoxy]pyrazol-4-yl]methanone
PubChem CID13361381
Molecular FormulaC23H23Cl2N3O2
Molecular Weight444.36 g/mol
Exact Mass443.12
IUPAC Name(2,4-dichlorophenyl)-[1,3-dimethyl-5-[2-(N-prop-2-enylanilino)ethoxy]pyrazol-4-yl]methanone
SMILESC=CCN(CCOc1c(C(=O)c2ccc(Cl)cc2Cl)c(C)nn1C)c1ccccc1
InChIInChI=1S/C23H23Cl2N3O2/c1-4-12-28(18-8-6-5-7-9-18)13-14-30-23-21(16(2)26-27(23)3)22(29)19-11-10-17(24)15-20(19)25/h4-11,15H,1,12-14H2,2-3H3
InChIKeyIZRCWMLPDRCNCI-UHFFFAOYSA-N
XLogP5.34
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.36
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone
CID 13277512
bis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate
CID 13002616
1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone
CID 13252392
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate
CID 12912156
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate
CID 12912181
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] ethylsulfanylformate
CID 12912178
(2,4-dichlorophenyl)-[1,3-dimethyl-5-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone
CID 54418109
[4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate
CID 12912180
[5-[(2,4-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54182814
(benzhydrylideneamino) 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone
CID 174716259
[4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate
CID 12912162
[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanone
CID 54301090

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-[1,3-dimethyl-5-[2-(N-prop-2-enylanilino)ethoxy]pyrazol-4-yl]methanone?
The IUPAC name of (2,4-dichlorophenyl)-[1,3-dimethyl-5-[2-(N-prop-2-enylanilino)ethoxy]pyrazol-4-yl]methanone (CID 13361381) is (2,4-dichlorophenyl)-[1,3-dimethyl-5-[2-(N-prop-2-enylanilino)ethoxy]pyrazol-4-yl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)-[1,3-dimethyl-5-[2-(N-prop-2-enylanilino)ethoxy]pyrazol-4-yl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)-[1,3-dimethyl-5-[2-(N-prop-2-enylanilino)ethoxy]pyrazol-4-yl]methanone is C=CCN(CCOc1c(C(=O)c2ccc(Cl)cc2Cl)c(C)nn1C)c1ccccc1.
What is the InChIKey of (2,4-dichlorophenyl)-[1,3-dimethyl-5-[2-(N-prop-2-enylanilino)ethoxy]pyrazol-4-yl]methanone?
The InChIKey is IZRCWMLPDRCNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O2/c1-4-12-28(18-8-6-5-7-9-18)13-14-30-23-21(16(2)26-27(23)3)22(29)19-11-10-17(24)15-20(19)25/h4-11,15H,1,12-14H2,2-3H3.
What are the key properties of (2,4-dichlorophenyl)-[1,3-dimethyl-5-[2-(N-prop-2-enylanilino)ethoxy]pyrazol-4-yl]methanone?
(2,4-dichlorophenyl)-[1,3-dimethyl-5-[2-(N-prop-2-enylanilino)ethoxy]pyrazol-4-yl]methanone has a molecular weight of 444.36 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)-[1,3-dimethyl-5-[2-(N-prop-2-enylanilino)ethoxy]pyrazol-4-yl]methanone is sourced from PubChem (CID 13361381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).