ethyl 5-(7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate

C15H15FN6O2S — CID 155155145

IUPACethyl 5-(7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1CN(c1ncnc3c1ccn3SF)CC2
InChIInChI=1S/C15H15FN6O2S/c1-2-24-15(23)12-10-7-21(5-4-11(10)19-20-12)13-9-3-6-22(25-16)14(9)18-8-17-13/h3,6,8H,2,4-5,7H2,1H3,(H,19,20)
InChIKeyQQMXTJHQBCBIEC-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.27
Rot. Bonds4

About ethyl 5-(7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 5-(7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 155155145) has the molecular formula C15H15FN6O2S and a molecular weight of 362.39 g/mol. Its IUPAC name is ethyl 5-(7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID155155145
Molecular FormulaC15H15FN6O2S
Molecular Weight362.39 g/mol
Exact Mass362.10
IUPAC Nameethyl 5-(7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1CN(c1ncnc3c1ccn3SF)CC2
InChIInChI=1S/C15H15FN6O2S/c1-2-24-15(23)12-10-7-21(5-4-11(10)19-20-12)13-9-3-6-22(25-16)14(9)18-8-17-13/h3,6,8H,2,4-5,7H2,1H3,(H,19,20)
InChIKeyQQMXTJHQBCBIEC-UHFFFAOYSA-N
XLogP2.27
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate (CID 155155145) is ethyl 5-(7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate is CCOC(=O)c1n[nH]c2c1CN(c1ncnc3c1ccn3SF)CC2.
What is the InChIKey of ethyl 5-(7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is QQMXTJHQBCBIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN6O2S/c1-2-24-15(23)12-10-7-21(5-4-11(10)19-20-12)13-9-3-6-22(25-16)14(9)18-8-17-13/h3,6,8H,2,4-5,7H2,1H3,(H,19,20).
What are the key properties of ethyl 5-(7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 5-(7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 155155145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).