[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

C21H18Cl2N4O3 — CID 2532195

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2N4O3/c1-13-17(14(2)27(26-13)16-6-4-3-5-7-16)8-9-20(29)30-12-19(28)25-21-18(23)10-15(22)11-24-21/h3-11H,12H2,1-2H3,(H,24,25,28)/b9-8+
InChIKeyDVASJVOTDFBYLM-CMDGGOBGSA-N
MW445.31 g/mol
LogP4.39
Rot. Bonds6

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 2532195) has the molecular formula C21H18Cl2N4O3 and a molecular weight of 445.31 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID2532195
Molecular FormulaC21H18Cl2N4O3
Molecular Weight445.31 g/mol
Exact Mass444.08
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2N4O3/c1-13-17(14(2)27(26-13)16-6-4-3-5-7-16)8-9-20(29)30-12-19(28)25-21-18(23)10-15(22)11-24-21/h3-11H,12H2,1-2H3,(H,24,25,28)/b9-8+
InChIKeyDVASJVOTDFBYLM-CMDGGOBGSA-N
XLogP4.39
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 2532195) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is DVASJVOTDFBYLM-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H18Cl2N4O3/c1-13-17(14(2)27(26-13)16-6-4-3-5-7-16)8-9-20(29)30-12-19(28)25-21-18(23)10-15(22)11-24-21/h3-11H,12H2,1-2H3,(H,24,25,28)/b9-8+.
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 445.31 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 2532195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).