2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

C13H21N5O — CID 50949222

IUPAC2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESCc1n[nH]c(C)c1CN1CCN2CCNC(=O)C2C1
InChIInChI=1S/C13H21N5O/c1-9-11(10(2)16-15-9)7-17-5-6-18-4-3-14-13(19)12(18)8-17/h12H,3-8H2,1-2H3,(H,14,19)(H,15,16)
InChIKeyJWVIJHFKTQAXEM-UHFFFAOYSA-N
MW263.34 g/mol
LogP-0.36
Rot. Bonds2

About 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (PubChem CID 50949222) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
PubChem CID50949222
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESCc1n[nH]c(C)c1CN1CCN2CCNC(=O)C2C1
InChIInChI=1S/C13H21N5O/c1-9-11(10(2)16-15-9)7-17-5-6-18-4-3-14-13(19)12(18)8-17/h12H,3-8H2,1-2H3,(H,14,19)(H,15,16)
InChIKeyJWVIJHFKTQAXEM-UHFFFAOYSA-N
XLogP-0.36
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (CID 50949222) is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.
What is the SMILES notation for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The canonical SMILES for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is Cc1n[nH]c(C)c1CN1CCN2CCNC(=O)C2C1.
What is the InChIKey of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The InChIKey is JWVIJHFKTQAXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-9-11(10(2)16-15-9)7-17-5-6-18-4-3-14-13(19)12(18)8-17/h12H,3-8H2,1-2H3,(H,14,19)(H,15,16).
What are the key properties of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one has a molecular weight of 263.34 g/mol, XLogP of -0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is sourced from PubChem (CID 50949222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).