phenacyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

C22H18Cl2N2O3 — CID 4289191

IUPACphenacyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1C=CC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C22H18Cl2N2O3/c1-15-18(22(24)26(25-15)13-17-9-5-6-10-19(17)23)11-12-21(28)29-14-20(27)16-7-3-2-4-8-16/h2-12H,13-14H2,1H3
InChIKeyRYEXSIQZRCRZFP-UHFFFAOYSA-N
MW429.30 g/mol
LogP4.99
Rot. Bonds7

About phenacyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

phenacyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 4289191) has the molecular formula C22H18Cl2N2O3 and a molecular weight of 429.30 g/mol. Its IUPAC name is phenacyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namephenacyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID4289191
Molecular FormulaC22H18Cl2N2O3
Molecular Weight429.30 g/mol
Exact Mass428.07
IUPAC Namephenacyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1C=CC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C22H18Cl2N2O3/c1-15-18(22(24)26(25-15)13-17-9-5-6-10-19(17)23)11-12-21(28)29-14-20(27)16-7-3-2-4-8-16/h2-12H,13-14H2,1H3
InChIKeyRYEXSIQZRCRZFP-UHFFFAOYSA-N
XLogP4.99
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 3922739
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 2412940
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 3946889
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2078653
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 29396657
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 4021663
2-oxopropyl 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 4665137
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 4650270
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 6081137
[2-(diethylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 40567157
[(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7913819
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 5014477

Frequently Asked Questions

What is the IUPAC name of phenacyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of phenacyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 4289191) is phenacyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for phenacyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for phenacyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn(Cc2ccccc2Cl)c(Cl)c1C=CC(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is RYEXSIQZRCRZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O3/c1-15-18(22(24)26(25-15)13-17-9-5-6-10-19(17)23)11-12-21(28)29-14-20(27)16-7-3-2-4-8-16/h2-12H,13-14H2,1H3.
What are the key properties of phenacyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
phenacyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 429.30 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 4289191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).