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

C13H19N5O — CID 95149044

IUPAC(9aS)-2-[(1-ethenylpyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESC=Cn1cc(CN2CCN3CCNC(=O)[C@@H]3C2)cn1
InChIInChI=1S/C13H19N5O/c1-2-18-9-11(7-15-18)8-16-5-6-17-4-3-14-13(19)12(17)10-16/h2,7,9,12H,1,3-6,8,10H2,(H,14,19)/t12-/m0/s1
InChIKeyCVVKJHOVOHZTQX-LBPRGKRZSA-N
MW261.33 g/mol
LogP-0.40
Rot. Bonds3

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

(9aS)-2-[(1-ethenylpyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (PubChem CID 95149044) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is (9aS)-2-[(1-ethenylpyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.

Molecular Properties

Compound Name(9aS)-2-[(1-ethenylpyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
PubChem CID95149044
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name(9aS)-2-[(1-ethenylpyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESC=Cn1cc(CN2CCN3CCNC(=O)[C@@H]3C2)cn1
InChIInChI=1S/C13H19N5O/c1-2-18-9-11(7-15-18)8-16-5-6-17-4-3-14-13(19)12(17)10-16/h2,7,9,12H,1,3-6,8,10H2,(H,14,19)/t12-/m0/s1
InChIKeyCVVKJHOVOHZTQX-LBPRGKRZSA-N
XLogP-0.40
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9aS)-2-[(1-ethenylpyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one with MolForge

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Related Compounds

2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50959397
(3R)-4-[(1-ethenylpyrazol-4-yl)methyl]-3-methyl-1,4-diazepan-2-one
CID 129403382
(9aR)-2-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 98740572
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
2-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50979334
2-[3-(1-methylpyrazol-4-yl)propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 77083820
(9aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 98743088
2-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50968893
(9aS)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95128687
1-cyclopentyl-3-[[(3R)-1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]urea
CID 95204025
4-cyano-N-[[(3S)-1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]benzamide
CID 95216743
(9aR)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 95122180

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[(1-ethenylpyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The IUPAC name of (9aS)-2-[(1-ethenylpyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (CID 95149044) is (9aS)-2-[(1-ethenylpyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.
What is the SMILES notation for (9aS)-2-[(1-ethenylpyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The canonical SMILES for (9aS)-2-[(1-ethenylpyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is C=Cn1cc(CN2CCN3CCNC(=O)[C@@H]3C2)cn1.
What is the InChIKey of (9aS)-2-[(1-ethenylpyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The InChIKey is CVVKJHOVOHZTQX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19N5O/c1-2-18-9-11(7-15-18)8-16-5-6-17-4-3-14-13(19)12(17)10-16/h2,7,9,12H,1,3-6,8,10H2,(H,14,19)/t12-/m0/s1.
What are the key properties of (9aS)-2-[(1-ethenylpyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
(9aS)-2-[(1-ethenylpyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one has a molecular weight of 261.33 g/mol, XLogP of -0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[(1-ethenylpyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is sourced from PubChem (CID 95149044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).