ethyl 4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-methylsulfanylpyrimidine-5-carboxylate

C20H20ClN5O2S — CID 108771561

IUPACethyl 4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1
InChIInChI=1S/C20H20ClN5O2S/c1-3-28-19(27)14-10-22-20(29-2)23-18(14)26-8-7-16-15(11-26)17(25-24-16)12-5-4-6-13(21)9-12/h4-6,9-10H,3,7-8,11H2,1-2H3,(H,24,25)
InChIKeyRPFHNENALCPFSJ-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.98
Rot. Bonds5

About ethyl 4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 108771561) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is ethyl 4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID108771561
Molecular FormulaC20H20ClN5O2S
Molecular Weight429.93 g/mol
Exact Mass429.10
IUPAC Nameethyl 4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1
InChIInChI=1S/C20H20ClN5O2S/c1-3-28-19(27)14-10-22-20(29-2)23-18(14)26-8-7-16-15(11-26)17(25-24-16)12-5-4-6-13(21)9-12/h4-6,9-10H,3,7-8,11H2,1-2H3,(H,24,25)
InChIKeyRPFHNENALCPFSJ-UHFFFAOYSA-N
XLogP3.98
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-methylsulfanylpyrimidine-5-carboxylate (CID 108771561) is ethyl 4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1.
What is the InChIKey of ethyl 4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is RPFHNENALCPFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2S/c1-3-28-19(27)14-10-22-20(29-2)23-18(14)26-8-7-16-15(11-26)17(25-24-16)12-5-4-6-13(21)9-12/h4-6,9-10H,3,7-8,11H2,1-2H3,(H,24,25).
What are the key properties of ethyl 4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 429.93 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 108771561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).