(3R,5S)-1-methyl-5-[7-[(4-propan-2-yloxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol

C20H29N5O2 — CID 154578457

IUPAC(3R,5S)-1-methyl-5-[7-[(4-propan-2-yloxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol
SMILESCC(C)Oc1ccc(CN2CCn3c(nnc3[C@@H]3C[C@@H](O)CN3C)C2)cc1
InChIInChI=1S/C20H29N5O2/c1-14(2)27-17-6-4-15(5-7-17)11-24-8-9-25-19(13-24)21-22-20(25)18-10-16(26)12-23(18)3/h4-7,14,16,18,26H,8-13H2,1-3H3/t16-,18+/m1/s1
InChIKeyTWWNGYOAPZCBCV-AEFFLSMTSA-N
MW371.49 g/mol
LogP1.82
Rot. Bonds5

About (3R,5S)-1-methyl-5-[7-[(4-propan-2-yloxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol

(3R,5S)-1-methyl-5-[7-[(4-propan-2-yloxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol (PubChem CID 154578457) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is (3R,5S)-1-methyl-5-[7-[(4-propan-2-yloxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-methyl-5-[7-[(4-propan-2-yloxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol
PubChem CID154578457
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name(3R,5S)-1-methyl-5-[7-[(4-propan-2-yloxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol
SMILESCC(C)Oc1ccc(CN2CCn3c(nnc3[C@@H]3C[C@@H](O)CN3C)C2)cc1
InChIInChI=1S/C20H29N5O2/c1-14(2)27-17-6-4-15(5-7-17)11-24-8-9-25-19(13-24)21-22-20(25)18-10-16(26)12-23(18)3/h4-7,14,16,18,26H,8-13H2,1-3H3/t16-,18+/m1/s1
InChIKeyTWWNGYOAPZCBCV-AEFFLSMTSA-N
XLogP1.82
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,5S)-1-methyl-5-[7-[(4-propan-2-yloxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-methyl-5-[7-[(4-propan-2-yloxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-1-methyl-5-[7-[(4-propan-2-yloxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol (CID 154578457) is (3R,5S)-1-methyl-5-[7-[(4-propan-2-yloxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-1-methyl-5-[7-[(4-propan-2-yloxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-1-methyl-5-[7-[(4-propan-2-yloxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol is CC(C)Oc1ccc(CN2CCn3c(nnc3[C@@H]3C[C@@H](O)CN3C)C2)cc1.
What is the InChIKey of (3R,5S)-1-methyl-5-[7-[(4-propan-2-yloxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol?
The InChIKey is TWWNGYOAPZCBCV-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-14(2)27-17-6-4-15(5-7-17)11-24-8-9-25-19(13-24)21-22-20(25)18-10-16(26)12-23(18)3/h4-7,14,16,18,26H,8-13H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of (3R,5S)-1-methyl-5-[7-[(4-propan-2-yloxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol?
(3R,5S)-1-methyl-5-[7-[(4-propan-2-yloxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol has a molecular weight of 371.49 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-methyl-5-[7-[(4-propan-2-yloxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol is sourced from PubChem (CID 154578457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).