ethyl 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoate

C20H18ClN3O2 — CID 67269475

IUPACethyl 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoate
SMILESCCOC(=O)c1ccccc1/C=C/c1c(-c2cccnc2)nn(C)c1Cl
InChIInChI=1S/C20H18ClN3O2/c1-3-26-20(25)16-9-5-4-7-14(16)10-11-17-18(23-24(2)19(17)21)15-8-6-12-22-13-15/h4-13H,3H2,1-2H3/b11-10+
InChIKeyFDDQNAPJQHPTQM-ZHACJKMWSA-N
MW367.84 g/mol
LogP4.48
Rot. Bonds5

About ethyl 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoate

ethyl 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoate (PubChem CID 67269475) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is ethyl 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoate
PubChem CID67269475
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Nameethyl 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoate
SMILESCCOC(=O)c1ccccc1/C=C/c1c(-c2cccnc2)nn(C)c1Cl
InChIInChI=1S/C20H18ClN3O2/c1-3-26-20(25)16-9-5-4-7-14(16)10-11-17-18(23-24(2)19(17)21)15-8-6-12-22-13-15/h4-13H,3H2,1-2H3/b11-10+
InChIKeyFDDQNAPJQHPTQM-ZHACJKMWSA-N
XLogP4.48
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoate?
The IUPAC name of ethyl 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoate (CID 67269475) is ethyl 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoate.
What is the SMILES notation for ethyl 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoate?
The canonical SMILES for ethyl 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoate is CCOC(=O)c1ccccc1/C=C/c1c(-c2cccnc2)nn(C)c1Cl.
What is the InChIKey of ethyl 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoate?
The InChIKey is FDDQNAPJQHPTQM-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c1-3-26-20(25)16-9-5-4-7-14(16)10-11-17-18(23-24(2)19(17)21)15-8-6-12-22-13-15/h4-13H,3H2,1-2H3/b11-10+.
What are the key properties of ethyl 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoate?
ethyl 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoate has a molecular weight of 367.84 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoate is sourced from PubChem (CID 67269475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).