2-cyclopropyl-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone

C15H20N6O — CID 97405797

IUPAC2-cyclopropyl-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
SMILESO=C(CC1CC1)N1CCc2nnc(Cn3cccn3)n2CC1
InChIInChI=1S/C15H20N6O/c22-15(10-12-2-3-12)19-7-4-13-17-18-14(21(13)9-8-19)11-20-6-1-5-16-20/h1,5-6,12H,2-4,7-11H2
InChIKeyUWISJWWTUZQSOP-UHFFFAOYSA-N
MW300.37 g/mol
LogP0.71
Rot. Bonds4

About 2-cyclopropyl-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone

2-cyclopropyl-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone (PubChem CID 97405797) has the molecular formula C15H20N6O and a molecular weight of 300.37 g/mol. Its IUPAC name is 2-cyclopropyl-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
PubChem CID97405797
Molecular FormulaC15H20N6O
Molecular Weight300.37 g/mol
Exact Mass300.17
IUPAC Name2-cyclopropyl-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
SMILESO=C(CC1CC1)N1CCc2nnc(Cn3cccn3)n2CC1
InChIInChI=1S/C15H20N6O/c22-15(10-12-2-3-12)19-7-4-13-17-18-14(21(13)9-8-19)11-20-6-1-5-16-20/h1,5-6,12H,2-4,7-11H2
InChIKeyUWISJWWTUZQSOP-UHFFFAOYSA-N
XLogP0.71
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone (CID 97405797) is 2-cyclopropyl-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone is O=C(CC1CC1)N1CCc2nnc(Cn3cccn3)n2CC1.
What is the InChIKey of 2-cyclopropyl-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The InChIKey is UWISJWWTUZQSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O/c22-15(10-12-2-3-12)19-7-4-13-17-18-14(21(13)9-8-19)11-20-6-1-5-16-20/h1,5-6,12H,2-4,7-11H2.
What are the key properties of 2-cyclopropyl-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
2-cyclopropyl-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone has a molecular weight of 300.37 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone is sourced from PubChem (CID 97405797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).