(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

C21H26ClN5O2 — CID 126461069

IUPAC(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
SMILESCC(C)C[C@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4cccc(Cl)c4)c3)CCN2C1=O
InChIInChI=1S/C21H26ClN5O2/c1-14(2)8-18-21(29)26-7-6-25(13-19(26)20(28)24-18)11-15-10-23-27(12-15)17-5-3-4-16(22)9-17/h3-5,9-10,12,14,18-19H,6-8,11,13H2,1-2H3,(H,24,28)/t18-,19-/m1/s1
InChIKeyMJEBCFYYOCKCEU-RTBURBONSA-N
MW415.93 g/mol
LogP2.08
Rot. Bonds5

About (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

(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 (PubChem CID 126461069) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126461069
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC Name(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
SMILESCC(C)C[C@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4cccc(Cl)c4)c3)CCN2C1=O
InChIInChI=1S/C21H26ClN5O2/c1-14(2)8-18-21(29)26-7-6-25(13-19(26)20(28)24-18)11-15-10-23-27(12-15)17-5-3-4-16(22)9-17/h3-5,9-10,12,14,18-19H,6-8,11,13H2,1-2H3,(H,24,28)/t18-,19-/m1/s1
InChIKeyMJEBCFYYOCKCEU-RTBURBONSA-N
XLogP2.08
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856270
(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-[(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
(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-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857857
(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
(7R,9aR)-2-[(3,4-dimethylphenyl)methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857278
(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
(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)-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-(2-chlorophenyl)pyrazol-4-yl]methyl]-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856996
(7S,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461179

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4cccc(Cl)c4)c3)CCN2C1=O.
What is the InChIKey of (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?
The InChIKey is MJEBCFYYOCKCEU-RTBURBONSA-N. The full InChI is InChI=1S/C21H26ClN5O2/c1-14(2)8-18-21(29)26-7-6-25(13-19(26)20(28)24-18)11-15-10-23-27(12-15)17-5-3-4-16(22)9-17/h3-5,9-10,12,14,18-19H,6-8,11,13H2,1-2H3,(H,24,28)/t18-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 415.93 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126461069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).