4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)benzonitrile

C18H14N4S — CID 4876652

IUPAC4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccc(CSC2=Nc3ccccc3C3CC=NN23)cc1
InChIInChI=1S/C18H14N4S/c19-11-13-5-7-14(8-6-13)12-23-18-21-16-4-2-1-3-15(16)17-9-10-20-22(17)18/h1-8,10,17H,9,12H2
InChIKeyTXFHROWNKVRUGO-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.23
Rot. Bonds2

About 4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)benzonitrile

4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)benzonitrile (PubChem CID 4876652) has the molecular formula C18H14N4S and a molecular weight of 318.41 g/mol. Its IUPAC name is 4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)benzonitrile
PubChem CID4876652
Molecular FormulaC18H14N4S
Molecular Weight318.41 g/mol
Exact Mass318.09
IUPAC Name4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccc(CSC2=Nc3ccccc3C3CC=NN23)cc1
InChIInChI=1S/C18H14N4S/c19-11-13-5-7-14(8-6-13)12-23-18-21-16-4-2-1-3-15(16)17-9-10-20-22(17)18/h1-8,10,17H,9,12H2
InChIKeyTXFHROWNKVRUGO-UHFFFAOYSA-N
XLogP4.23
TPSA51.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)benzonitrile (CID 4876652) is 4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)benzonitrile is N#Cc1ccc(CSC2=Nc3ccccc3C3CC=NN23)cc1.
What is the InChIKey of 4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)benzonitrile?
The InChIKey is TXFHROWNKVRUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4S/c19-11-13-5-7-14(8-6-13)12-23-18-21-16-4-2-1-3-15(16)17-9-10-20-22(17)18/h1-8,10,17H,9,12H2.
What are the key properties of 4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)benzonitrile?
4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)benzonitrile has a molecular weight of 318.41 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 4876652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).