[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

C19H21Cl2N3O3 — CID 7792424

IUPAC[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)N[C@@H](C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H21Cl2N3O3/c1-11(14-5-7-16(20)17(21)9-14)22-18(25)10-27-19(26)8-6-15-12(2)23-24(4)13(15)3/h5-9,11H,10H2,1-4H3,(H,22,25)/b8-6+/t11-/m0/s1
InChIKeyXZOUSYIDVCUQGL-IOCXFXADSA-N
MW410.30 g/mol
LogP3.78
Rot. Bonds6

About [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 7792424) has the molecular formula C19H21Cl2N3O3 and a molecular weight of 410.30 g/mol. Its IUPAC name is [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
PubChem CID7792424
Molecular FormulaC19H21Cl2N3O3
Molecular Weight410.30 g/mol
Exact Mass409.10
IUPAC Name[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)N[C@@H](C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H21Cl2N3O3/c1-11(14-5-7-16(20)17(21)9-14)22-18(25)10-27-19(26)8-6-15-12(2)23-24(4)13(15)3/h5-9,11H,10H2,1-4H3,(H,22,25)/b8-6+/t11-/m0/s1
InChIKeyXZOUSYIDVCUQGL-IOCXFXADSA-N
XLogP3.78
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7793056
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792921
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792454
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 42973835
[2-(4-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792840
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792899
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792983
[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7793011
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792453
[2-oxo-2-[(2-propylpyrazol-3-yl)amino]ethyl] (Z)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 98528003
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792632
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792452

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (CID 7792424) is [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is Cc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)N[C@@H](C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is XZOUSYIDVCUQGL-IOCXFXADSA-N. The full InChI is InChI=1S/C19H21Cl2N3O3/c1-11(14-5-7-16(20)17(21)9-14)22-18(25)10-27-19(26)8-6-15-12(2)23-24(4)13(15)3/h5-9,11H,10H2,1-4H3,(H,22,25)/b8-6+/t11-/m0/s1.
What are the key properties of [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 410.30 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 7792424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).