1-(oxan-4-yl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide

C18H22N8O2 — CID 90192080

IUPAC1-(oxan-4-yl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide
SMILESO=C(N[C@H]1CCN(c2nccn3cnnc23)C1)c1ccn(C2CCOCC2)n1
InChIInChI=1S/C18H22N8O2/c27-18(15-2-7-26(23-15)14-3-9-28-10-4-14)21-13-1-6-24(11-13)16-17-22-20-12-25(17)8-5-19-16/h2,5,7-8,12-14H,1,3-4,6,9-11H2,(H,21,27)/t13-/m0/s1
InChIKeyDYDLHCXLBDGPTB-ZDUSSCGKSA-N
MW382.43 g/mol
LogP0.68
Rot. Bonds4

About 1-(oxan-4-yl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide

1-(oxan-4-yl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide (PubChem CID 90192080) has the molecular formula C18H22N8O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 1-(oxan-4-yl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(oxan-4-yl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide
PubChem CID90192080
Molecular FormulaC18H22N8O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name1-(oxan-4-yl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide
SMILESO=C(N[C@H]1CCN(c2nccn3cnnc23)C1)c1ccn(C2CCOCC2)n1
InChIInChI=1S/C18H22N8O2/c27-18(15-2-7-26(23-15)14-3-9-28-10-4-14)21-13-1-6-24(11-13)16-17-22-20-12-25(17)8-5-19-16/h2,5,7-8,12-14H,1,3-4,6,9-11H2,(H,21,27)/t13-/m0/s1
InChIKeyDYDLHCXLBDGPTB-ZDUSSCGKSA-N
XLogP0.68
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-(oxan-4-yl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide (CID 90192080) is 1-(oxan-4-yl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(oxan-4-yl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(oxan-4-yl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide is O=C(N[C@H]1CCN(c2nccn3cnnc23)C1)c1ccn(C2CCOCC2)n1.
What is the InChIKey of 1-(oxan-4-yl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide?
The InChIKey is DYDLHCXLBDGPTB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N8O2/c27-18(15-2-7-26(23-15)14-3-9-28-10-4-14)21-13-1-6-24(11-13)16-17-22-20-12-25(17)8-5-19-16/h2,5,7-8,12-14H,1,3-4,6,9-11H2,(H,21,27)/t13-/m0/s1.
What are the key properties of 1-(oxan-4-yl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide?
1-(oxan-4-yl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide has a molecular weight of 382.43 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 90192080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).