(7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C17H23N5O — CID 97386243

IUPAC(7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCn1cc(CN2CCN3C[C@H](Oc4cccnc4)C[C@H]3C2)cn1
InChIInChI=1S/C17H23N5O/c1-20-10-14(8-19-20)11-21-5-6-22-13-17(7-15(22)12-21)23-16-3-2-4-18-9-16/h2-4,8-10,15,17H,5-7,11-13H2,1H3/t15-,17+/m0/s1
InChIKeyZMCUUIINDRBPEO-DOTOQJQBSA-N
MW313.40 g/mol
LogP1.15
Rot. Bonds4

About (7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 97386243) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is (7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID97386243
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name(7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCn1cc(CN2CCN3C[C@H](Oc4cccnc4)C[C@H]3C2)cn1
InChIInChI=1S/C17H23N5O/c1-20-10-14(8-19-20)11-21-5-6-22-13-17(7-15(22)12-21)23-16-3-2-4-18-9-16/h2-4,8-10,15,17H,5-7,11-13H2,1H3/t15-,17+/m0/s1
InChIKeyZMCUUIINDRBPEO-DOTOQJQBSA-N
XLogP1.15
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 97386243) is (7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is Cn1cc(CN2CCN3C[C@H](Oc4cccnc4)C[C@H]3C2)cn1.
What is the InChIKey of (7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is ZMCUUIINDRBPEO-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H23N5O/c1-20-10-14(8-19-20)11-21-5-6-22-13-17(7-15(22)12-21)23-16-3-2-4-18-9-16/h2-4,8-10,15,17H,5-7,11-13H2,1H3/t15-,17+/m0/s1.
What are the key properties of (7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 313.40 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 97386243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).