ethyl 2-[3-(4-chlorobenzoyl)-5,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]sulfanylacetate

C20H19ClN2O3S — CID 134909410

IUPACethyl 2-[3-(4-chlorobenzoyl)-5,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nn2c(C)cc(C)cc2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O3S/c1-4-26-17(24)11-27-20-18(19(25)14-5-7-15(21)8-6-14)16-10-12(2)9-13(3)23(16)22-20/h5-10H,4,11H2,1-3H3
InChIKeyBYPJBBNFCHWXAH-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.49
Rot. Bonds6

About ethyl 2-[3-(4-chlorobenzoyl)-5,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]sulfanylacetate

ethyl 2-[3-(4-chlorobenzoyl)-5,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]sulfanylacetate (PubChem CID 134909410) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorobenzoyl)-5,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorobenzoyl)-5,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]sulfanylacetate
PubChem CID134909410
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Nameethyl 2-[3-(4-chlorobenzoyl)-5,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nn2c(C)cc(C)cc2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O3S/c1-4-26-17(24)11-27-20-18(19(25)14-5-7-15(21)8-6-14)16-10-12(2)9-13(3)23(16)22-20/h5-10H,4,11H2,1-3H3
InChIKeyBYPJBBNFCHWXAH-UHFFFAOYSA-N
XLogP4.49
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorobenzoyl)-5,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[3-(4-chlorobenzoyl)-5,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]sulfanylacetate (CID 134909410) is ethyl 2-[3-(4-chlorobenzoyl)-5,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[3-(4-chlorobenzoyl)-5,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[3-(4-chlorobenzoyl)-5,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]sulfanylacetate is CCOC(=O)CSc1nn2c(C)cc(C)cc2c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[3-(4-chlorobenzoyl)-5,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]sulfanylacetate?
The InChIKey is BYPJBBNFCHWXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-4-26-17(24)11-27-20-18(19(25)14-5-7-15(21)8-6-14)16-10-12(2)9-13(3)23(16)22-20/h5-10H,4,11H2,1-3H3.
What are the key properties of ethyl 2-[3-(4-chlorobenzoyl)-5,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]sulfanylacetate?
ethyl 2-[3-(4-chlorobenzoyl)-5,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]sulfanylacetate has a molecular weight of 402.90 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorobenzoyl)-5,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]sulfanylacetate is sourced from PubChem (CID 134909410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).