N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide

C22H27N5O4 — CID 56859722

IUPACN-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
SMILESCCCc1c(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H]([C@@H](C)O)C(=O)N3C2)cnn1-c1ccccc1
InChIInChI=1S/C22H27N5O4/c1-3-7-17-16(11-23-27(17)15-8-5-4-6-9-15)20(29)24-14-10-18-21(30)25-19(13(2)28)22(31)26(18)12-14/h4-6,8-9,11,13-14,18-19,28H,3,7,10,12H2,1-2H3,(H,24,29)(H,25,30)/t13-,14+,18+,19+/m1/s1
InChIKeyXNYYONFCIZJCNV-WXRFYESLSA-N
MW425.49 g/mol
LogP0.40
Rot. Bonds6

About N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide

N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide (PubChem CID 56859722) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
PubChem CID56859722
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC NameN-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
SMILESCCCc1c(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H]([C@@H](C)O)C(=O)N3C2)cnn1-c1ccccc1
InChIInChI=1S/C22H27N5O4/c1-3-7-17-16(11-23-27(17)15-8-5-4-6-9-15)20(29)24-14-10-18-21(30)25-19(13(2)28)22(31)26(18)12-14/h4-6,8-9,11,13-14,18-19,28H,3,7,10,12H2,1-2H3,(H,24,29)(H,25,30)/t13-,14+,18+,19+/m1/s1
InChIKeyXNYYONFCIZJCNV-WXRFYESLSA-N
XLogP0.40
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide?
The IUPAC name of N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide (CID 56859722) is N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide is CCCc1c(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H]([C@@H](C)O)C(=O)N3C2)cnn1-c1ccccc1.
What is the InChIKey of N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide?
The InChIKey is XNYYONFCIZJCNV-WXRFYESLSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-3-7-17-16(11-23-27(17)15-8-5-4-6-9-15)20(29)24-14-10-18-21(30)25-19(13(2)28)22(31)26(18)12-14/h4-6,8-9,11,13-14,18-19,28H,3,7,10,12H2,1-2H3,(H,24,29)(H,25,30)/t13-,14+,18+,19+/m1/s1.
What are the key properties of N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide?
N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide is sourced from PubChem (CID 56859722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).