2-[4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidin-1-yl]acetonitrile

C14H10ClN5S — CID 16727545

IUPAC2-[4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidin-1-yl]acetonitrile
SMILESN#CCn1ncc2c(SCc3ccc(Cl)cc3)ncnc21
InChIInChI=1S/C14H10ClN5S/c15-11-3-1-10(2-4-11)8-21-14-12-7-19-20(6-5-16)13(12)17-9-18-14/h1-4,7,9H,6,8H2
InChIKeyFSTILCWCOUGNBR-UHFFFAOYSA-N
MW315.79 g/mol
LogP3.30
Rot. Bonds4

About 2-[4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidin-1-yl]acetonitrile

2-[4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidin-1-yl]acetonitrile (PubChem CID 16727545) has the molecular formula C14H10ClN5S and a molecular weight of 315.79 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidin-1-yl]acetonitrile
PubChem CID16727545
Molecular FormulaC14H10ClN5S
Molecular Weight315.79 g/mol
Exact Mass315.03
IUPAC Name2-[4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidin-1-yl]acetonitrile
SMILESN#CCn1ncc2c(SCc3ccc(Cl)cc3)ncnc21
InChIInChI=1S/C14H10ClN5S/c15-11-3-1-10(2-4-11)8-21-14-12-7-19-20(6-5-16)13(12)17-9-18-14/h1-4,7,9H,6,8H2
InChIKeyFSTILCWCOUGNBR-UHFFFAOYSA-N
XLogP3.30
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.79
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidin-1-yl]acetonitrile (CID 16727545) is 2-[4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidin-1-yl]acetonitrile is N#CCn1ncc2c(SCc3ccc(Cl)cc3)ncnc21.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidin-1-yl]acetonitrile?
The InChIKey is FSTILCWCOUGNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5S/c15-11-3-1-10(2-4-11)8-21-14-12-7-19-20(6-5-16)13(12)17-9-18-14/h1-4,7,9H,6,8H2.
What are the key properties of 2-[4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidin-1-yl]acetonitrile?
2-[4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidin-1-yl]acetonitrile has a molecular weight of 315.79 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 16727545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).