(3S,8aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C16H26N4O — CID 137341385

IUPAC(3S,8aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@H]1C(=O)N2CCC[C@H]2CN1Cc1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C16H26N4O/c1-11-15(21)20-7-5-6-13(20)10-19(11)9-12-8-14(18-17-12)16(2,3)4/h8,11,13H,5-7,9-10H2,1-4H3,(H,17,18)/t11-,13-/m0/s1
InChIKeyWTXWKBNIGNGABH-AAEUAGOBSA-N
MW290.41 g/mol
LogP1.90
Rot. Bonds2

About (3S,8aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3S,8aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137341385) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is (3S,8aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3S,8aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137341385
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name(3S,8aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@H]1C(=O)N2CCC[C@H]2CN1Cc1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C16H26N4O/c1-11-15(21)20-7-5-6-13(20)10-19(11)9-12-8-14(18-17-12)16(2,3)4/h8,11,13H,5-7,9-10H2,1-4H3,(H,17,18)/t11-,13-/m0/s1
InChIKeyWTXWKBNIGNGABH-AAEUAGOBSA-N
XLogP1.90
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3S,8aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137341385) is (3S,8aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3S,8aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3S,8aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is C[C@H]1C(=O)N2CCC[C@H]2CN1Cc1cc(C(C)(C)C)n[nH]1.
What is the InChIKey of (3S,8aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is WTXWKBNIGNGABH-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H26N4O/c1-11-15(21)20-7-5-6-13(20)10-19(11)9-12-8-14(18-17-12)16(2,3)4/h8,11,13H,5-7,9-10H2,1-4H3,(H,17,18)/t11-,13-/m0/s1.
What are the key properties of (3S,8aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3S,8aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 290.41 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137341385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).