4-[1-[1-(4-methylsulfanylphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

C19H19N5S — CID 91243543

IUPAC4-[1-[1-(4-methylsulfanylphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCC(c1ccc(SC)cc1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C19H19N5S/c1-3-17(13-4-6-15(25-2)7-5-13)24-11-14(10-23-24)18-16-8-9-20-19(16)22-12-21-18/h4-12,17H,3H2,1-2H3,(H,20,21,22)
InChIKeyQITAGHFVVYURLT-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.54
Rot. Bonds5

About 4-[1-[1-(4-methylsulfanylphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[1-[1-(4-methylsulfanylphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 91243543) has the molecular formula C19H19N5S and a molecular weight of 349.46 g/mol. Its IUPAC name is 4-[1-[1-(4-methylsulfanylphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-[1-(4-methylsulfanylphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID91243543
Molecular FormulaC19H19N5S
Molecular Weight349.46 g/mol
Exact Mass349.14
IUPAC Name4-[1-[1-(4-methylsulfanylphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCC(c1ccc(SC)cc1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C19H19N5S/c1-3-17(13-4-6-15(25-2)7-5-13)24-11-14(10-23-24)18-16-8-9-20-19(16)22-12-21-18/h4-12,17H,3H2,1-2H3,(H,20,21,22)
InChIKeyQITAGHFVVYURLT-UHFFFAOYSA-N
XLogP4.54
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(4-methylsulfanylphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-[1-(4-methylsulfanylphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 91243543) is 4-[1-[1-(4-methylsulfanylphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-[1-(4-methylsulfanylphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-[1-(4-methylsulfanylphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is CCC(c1ccc(SC)cc1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 4-[1-[1-(4-methylsulfanylphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is QITAGHFVVYURLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5S/c1-3-17(13-4-6-15(25-2)7-5-13)24-11-14(10-23-24)18-16-8-9-20-19(16)22-12-21-18/h4-12,17H,3H2,1-2H3,(H,20,21,22).
What are the key properties of 4-[1-[1-(4-methylsulfanylphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[1-[1-(4-methylsulfanylphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 349.46 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(4-methylsulfanylphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 91243543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).