(9aR)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C17H18ClN5O2 — CID 95122180

IUPAC(9aR)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1NCC(=O)N2CCN(Cc3cnn(-c4ccc(Cl)cc4)c3)C[C@H]12
InChIInChI=1S/C17H18ClN5O2/c18-13-1-3-14(4-2-13)23-10-12(7-20-23)9-21-5-6-22-15(11-21)17(25)19-8-16(22)24/h1-4,7,10,15H,5-6,8-9,11H2,(H,19,25)/t15-/m1/s1
InChIKeyJNCWXPGHGKCWQZ-OAHLLOKOSA-N
MW359.82 g/mol
LogP0.67
Rot. Bonds3

About (9aR)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(9aR)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 95122180) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is (9aR)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(9aR)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID95122180
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC Name(9aR)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1NCC(=O)N2CCN(Cc3cnn(-c4ccc(Cl)cc4)c3)C[C@H]12
InChIInChI=1S/C17H18ClN5O2/c18-13-1-3-14(4-2-13)23-10-12(7-20-23)9-21-5-6-22-15(11-21)17(25)19-8-16(22)24/h1-4,7,10,15H,5-6,8-9,11H2,(H,19,25)/t15-/m1/s1
InChIKeyJNCWXPGHGKCWQZ-OAHLLOKOSA-N
XLogP0.67
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9aR)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Related Compounds

(7R,9aR)-7-methyl-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859834
(7S,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856618
(7S,9aR)-7-(hydroxymethyl)-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857964
(7S,9aR)-7-[(4-chlorophenyl)methyl]-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 131925308
(7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856756
(7R,9aR)-2-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461069
(3R,9R)-11-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56855885
(7R,9aR)-2-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126462505
(7S,9aR)-7-(cyclohexylmethyl)-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860184
(7S,9aR)-2-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856996
(5R,12S)-12-benzyl-7-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
CID 131904072
(9aR)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 95141406

Frequently Asked Questions

What is the IUPAC name of (9aR)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (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) is (9aR)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (9aR)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (9aR)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1NCC(=O)N2CCN(Cc3cnn(-c4ccc(Cl)cc4)c3)C[C@H]12.
What is the InChIKey of (9aR)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is JNCWXPGHGKCWQZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c18-13-1-3-14(4-2-13)23-10-12(7-20-23)9-21-5-6-22-15(11-21)17(25)19-8-16(22)24/h1-4,7,10,15H,5-6,8-9,11H2,(H,19,25)/t15-/m1/s1.
What are the key properties of (9aR)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(9aR)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 359.82 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 95122180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).