2-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]phenyl]benzonitrile

C22H18N4S — CID 19975971

IUPAC2-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]phenyl]benzonitrile
SMILESCCc1cc(SCc2ccc(-c3ccccc3C#N)cc2)n2nccc2n1
InChIInChI=1S/C22H18N4S/c1-2-19-13-22(26-21(25-19)11-12-24-26)27-15-16-7-9-17(10-8-16)20-6-4-3-5-18(20)14-23/h3-13H,2,15H2,1H3
InChIKeyWHIJQIICBGQEDS-UHFFFAOYSA-N
MW370.48 g/mol
LogP5.12
Rot. Bonds5

About 2-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]phenyl]benzonitrile

2-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]phenyl]benzonitrile (PubChem CID 19975971) has the molecular formula C22H18N4S and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]phenyl]benzonitrile
PubChem CID19975971
Molecular FormulaC22H18N4S
Molecular Weight370.48 g/mol
Exact Mass370.13
IUPAC Name2-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]phenyl]benzonitrile
SMILESCCc1cc(SCc2ccc(-c3ccccc3C#N)cc2)n2nccc2n1
InChIInChI=1S/C22H18N4S/c1-2-19-13-22(26-21(25-19)11-12-24-26)27-15-16-7-9-17(10-8-16)20-6-4-3-5-18(20)14-23/h3-13H,2,15H2,1H3
InChIKeyWHIJQIICBGQEDS-UHFFFAOYSA-N
XLogP5.12
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.48
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]phenyl]benzonitrile (CID 19975971) is 2-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]phenyl]benzonitrile is CCc1cc(SCc2ccc(-c3ccccc3C#N)cc2)n2nccc2n1.
What is the InChIKey of 2-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]phenyl]benzonitrile?
The InChIKey is WHIJQIICBGQEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4S/c1-2-19-13-22(26-21(25-19)11-12-24-26)27-15-16-7-9-17(10-8-16)20-6-4-3-5-18(20)14-23/h3-13H,2,15H2,1H3.
What are the key properties of 2-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]phenyl]benzonitrile?
2-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]phenyl]benzonitrile has a molecular weight of 370.48 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]phenyl]benzonitrile is sourced from PubChem (CID 19975971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).