2-(cyclopropylmethyl)-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C16H22N6O2 — CID 91922549

IUPAC2-(cyclopropylmethyl)-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1cnn(CC(=O)N2CCc3nn(CC4CC4)c(=O)n3CC2)c1
InChIInChI=1S/C16H22N6O2/c1-12-8-17-20(9-12)11-15(23)19-5-4-14-18-22(10-13-2-3-13)16(24)21(14)7-6-19/h8-9,13H,2-7,10-11H2,1H3
InChIKeyMXPAEMYBONCSHM-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.04
Rot. Bonds4

About 2-(cyclopropylmethyl)-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

2-(cyclopropylmethyl)-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922549) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922549
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name2-(cyclopropylmethyl)-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1cnn(CC(=O)N2CCc3nn(CC4CC4)c(=O)n3CC2)c1
InChIInChI=1S/C16H22N6O2/c1-12-8-17-20(9-12)11-15(23)19-5-4-14-18-22(10-13-2-3-13)16(24)21(14)7-6-19/h8-9,13H,2-7,10-11H2,1H3
InChIKeyMXPAEMYBONCSHM-UHFFFAOYSA-N
XLogP0.04
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922549) is 2-(cyclopropylmethyl)-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cc1cnn(CC(=O)N2CCc3nn(CC4CC4)c(=O)n3CC2)c1.
What is the InChIKey of 2-(cyclopropylmethyl)-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is MXPAEMYBONCSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-12-8-17-20(9-12)11-15(23)19-5-4-14-18-22(10-13-2-3-13)16(24)21(14)7-6-19/h8-9,13H,2-7,10-11H2,1H3.
What are the key properties of 2-(cyclopropylmethyl)-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-(cyclopropylmethyl)-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 330.39 g/mol, XLogP of 0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-7-[2-(4-methylpyrazol-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).