7-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C20H22N8 — CID 56883684

IUPAC7-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCCc1cc(N2CCc3nnc(Cc4cccnc4)n3CC2)n2nccc2n1
InChIInChI=1S/C20H22N8/c1-2-16-13-20(28-17(23-16)5-8-22-28)26-9-6-18-24-25-19(27(18)11-10-26)12-15-4-3-7-21-14-15/h3-5,7-8,13-14H,2,6,9-12H2,1H3
InChIKeyKQNHYNZKMAXFCM-UHFFFAOYSA-N
MW374.45 g/mol
LogP1.93
Rot. Bonds4

About 7-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

7-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 56883684) has the molecular formula C20H22N8 and a molecular weight of 374.45 g/mol. Its IUPAC name is 7-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID56883684
Molecular FormulaC20H22N8
Molecular Weight374.45 g/mol
Exact Mass374.20
IUPAC Name7-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCCc1cc(N2CCc3nnc(Cc4cccnc4)n3CC2)n2nccc2n1
InChIInChI=1S/C20H22N8/c1-2-16-13-20(28-17(23-16)5-8-22-28)26-9-6-18-24-25-19(27(18)11-10-26)12-15-4-3-7-21-14-15/h3-5,7-8,13-14H,2,6,9-12H2,1H3
InChIKeyKQNHYNZKMAXFCM-UHFFFAOYSA-N
XLogP1.93
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 7-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 56883684) is 7-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 7-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is CCc1cc(N2CCc3nnc(Cc4cccnc4)n3CC2)n2nccc2n1.
What is the InChIKey of 7-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is KQNHYNZKMAXFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8/c1-2-16-13-20(28-17(23-16)5-8-22-28)26-9-6-18-24-25-19(27(18)11-10-26)12-15-4-3-7-21-14-15/h3-5,7-8,13-14H,2,6,9-12H2,1H3.
What are the key properties of 7-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 374.45 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 56883684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).