ethyl 2-chloro-5-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-4-fluorobenzoate

C16H15Cl2FN2O2 — CID 22625627

IUPACethyl 2-chloro-5-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-4-fluorobenzoate
SMILESCCOC(=O)c1cc(-c2nn3c(c2Cl)CCCC3)c(F)cc1Cl
InChIInChI=1S/C16H15Cl2FN2O2/c1-2-23-16(22)9-7-10(12(19)8-11(9)17)15-14(18)13-5-3-4-6-21(13)20-15/h7-8H,2-6H2,1H3
InChIKeyYWGJEJGUPOOKDA-UHFFFAOYSA-N
MW357.21 g/mol
LogP4.51
Rot. Bonds3

About ethyl 2-chloro-5-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-4-fluorobenzoate

ethyl 2-chloro-5-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-4-fluorobenzoate (PubChem CID 22625627) has the molecular formula C16H15Cl2FN2O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is ethyl 2-chloro-5-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-4-fluorobenzoate
PubChem CID22625627
Molecular FormulaC16H15Cl2FN2O2
Molecular Weight357.21 g/mol
Exact Mass356.05
IUPAC Nameethyl 2-chloro-5-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-4-fluorobenzoate
SMILESCCOC(=O)c1cc(-c2nn3c(c2Cl)CCCC3)c(F)cc1Cl
InChIInChI=1S/C16H15Cl2FN2O2/c1-2-23-16(22)9-7-10(12(19)8-11(9)17)15-14(18)13-5-3-4-6-21(13)20-15/h7-8H,2-6H2,1H3
InChIKeyYWGJEJGUPOOKDA-UHFFFAOYSA-N
XLogP4.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-4-fluorobenzoate?
The IUPAC name of ethyl 2-chloro-5-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-4-fluorobenzoate (CID 22625627) is ethyl 2-chloro-5-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-4-fluorobenzoate.
What is the SMILES notation for ethyl 2-chloro-5-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-4-fluorobenzoate?
The canonical SMILES for ethyl 2-chloro-5-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-4-fluorobenzoate is CCOC(=O)c1cc(-c2nn3c(c2Cl)CCCC3)c(F)cc1Cl.
What is the InChIKey of ethyl 2-chloro-5-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-4-fluorobenzoate?
The InChIKey is YWGJEJGUPOOKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2FN2O2/c1-2-23-16(22)9-7-10(12(19)8-11(9)17)15-14(18)13-5-3-4-6-21(13)20-15/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 2-chloro-5-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-4-fluorobenzoate?
ethyl 2-chloro-5-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-4-fluorobenzoate has a molecular weight of 357.21 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-4-fluorobenzoate is sourced from PubChem (CID 22625627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).