1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

C19H18Cl2N4O3 — CID 55530406

IUPAC1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1noc(C(C)OC(=O)/C=C/c2c(C)nn(Cc3ccccc3Cl)c2Cl)n1
InChIInChI=1S/C19H18Cl2N4O3/c1-11-15(8-9-17(26)27-12(2)19-22-13(3)24-28-19)18(21)25(23-11)10-14-6-4-5-7-16(14)20/h4-9,12H,10H2,1-3H3/b9-8+
InChIKeyWWKUTKLTNBSDMZ-CMDGGOBGSA-N
MW421.28 g/mol
LogP4.56
Rot. Bonds6

About 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 55530406) has the molecular formula C19H18Cl2N4O3 and a molecular weight of 421.28 g/mol. Its IUPAC name is 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID55530406
Molecular FormulaC19H18Cl2N4O3
Molecular Weight421.28 g/mol
Exact Mass420.08
IUPAC Name1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1noc(C(C)OC(=O)/C=C/c2c(C)nn(Cc3ccccc3Cl)c2Cl)n1
InChIInChI=1S/C19H18Cl2N4O3/c1-11-15(8-9-17(26)27-12(2)19-22-13(3)24-28-19)18(21)25(23-11)10-14-6-4-5-7-16(14)20/h4-9,12H,10H2,1-3H3/b9-8+
InChIKeyWWKUTKLTNBSDMZ-CMDGGOBGSA-N
XLogP4.56
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7913819
[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
(2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 3922739
phenacyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 4289191
[(1S)-2-oxocyclohexyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7913833
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 29396657
(2-amino-2-oxo-1-phenylethyl) (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 16600960
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 16600958
[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-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 4021663
[(1R)-1-(4-fluorophenyl)ethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 7898288

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 55530406) is 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is Cc1noc(C(C)OC(=O)/C=C/c2c(C)nn(Cc3ccccc3Cl)c2Cl)n1.
What is the InChIKey of 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is WWKUTKLTNBSDMZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H18Cl2N4O3/c1-11-15(8-9-17(26)27-12(2)19-22-13(3)24-28-19)18(21)25(23-11)10-14-6-4-5-7-16(14)20/h4-9,12H,10H2,1-3H3/b9-8+.
What are the key properties of 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 421.28 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 55530406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).