5-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine

C14H21N5O2S — CID 70723679

IUPAC5-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine
SMILESCCc1cc(N2CCCN(S(C)(=O)=O)CC2)n2nccc2n1
InChIInChI=1S/C14H21N5O2S/c1-3-12-11-14(19-13(16-12)5-6-15-19)17-7-4-8-18(10-9-17)22(2,20)21/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyICUVRQZNUSCDEH-UHFFFAOYSA-N
MW323.42 g/mol
LogP0.76
Rot. Bonds3

About 5-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine

5-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine (PubChem CID 70723679) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 5-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine
PubChem CID70723679
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC Name5-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine
SMILESCCc1cc(N2CCCN(S(C)(=O)=O)CC2)n2nccc2n1
InChIInChI=1S/C14H21N5O2S/c1-3-12-11-14(19-13(16-12)5-6-15-19)17-7-4-8-18(10-9-17)22(2,20)21/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyICUVRQZNUSCDEH-UHFFFAOYSA-N
XLogP0.76
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine (CID 70723679) is 5-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine is CCc1cc(N2CCCN(S(C)(=O)=O)CC2)n2nccc2n1.
What is the InChIKey of 5-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is ICUVRQZNUSCDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S/c1-3-12-11-14(19-13(16-12)5-6-15-19)17-7-4-8-18(10-9-17)22(2,20)21/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of 5-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine?
5-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 323.42 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 70723679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).