ethyl 2-(3-chloro-2-pyridinyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate

C17H16ClN3O2 — CID 177120449

IUPACethyl 2-(3-chloro-2-pyridinyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1CC(c2ccccc2)=NN1c1ncccc1Cl
InChIInChI=1S/C17H16ClN3O2/c1-2-23-17(22)15-11-14(12-7-4-3-5-8-12)20-21(15)16-13(18)9-6-10-19-16/h3-10,15H,2,11H2,1H3
InChIKeySLYFVPOMWSYZKE-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.28
Rot. Bonds4

About ethyl 2-(3-chloro-2-pyridinyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate

ethyl 2-(3-chloro-2-pyridinyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate (PubChem CID 177120449) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is ethyl 2-(3-chloro-2-pyridinyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-2-pyridinyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate
PubChem CID177120449
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Nameethyl 2-(3-chloro-2-pyridinyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1CC(c2ccccc2)=NN1c1ncccc1Cl
InChIInChI=1S/C17H16ClN3O2/c1-2-23-17(22)15-11-14(12-7-4-3-5-8-12)20-21(15)16-13(18)9-6-10-19-16/h3-10,15H,2,11H2,1H3
InChIKeySLYFVPOMWSYZKE-UHFFFAOYSA-N
XLogP3.28
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-2-pyridinyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of ethyl 2-(3-chloro-2-pyridinyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate (CID 177120449) is ethyl 2-(3-chloro-2-pyridinyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloro-2-pyridinyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-(3-chloro-2-pyridinyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate is CCOC(=O)C1CC(c2ccccc2)=NN1c1ncccc1Cl.
What is the InChIKey of ethyl 2-(3-chloro-2-pyridinyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is SLYFVPOMWSYZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-2-23-17(22)15-11-14(12-7-4-3-5-8-12)20-21(15)16-13(18)9-6-10-19-16/h3-10,15H,2,11H2,1H3.
What are the key properties of ethyl 2-(3-chloro-2-pyridinyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate?
ethyl 2-(3-chloro-2-pyridinyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 329.79 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-2-pyridinyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 177120449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).