3-[(6R,8aS)-6-[2-(3-chlorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile

C19H18ClN9 — CID 15942645

IUPAC3-[(6R,8aS)-6-[2-(3-chlorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN2[C@@H](CC[C@@H]2c2nnn(-c3cccc(Cl)c3)n2)C1
InChIInChI=1S/C19H18ClN9/c20-13-2-1-3-14(10-13)29-25-18(24-26-29)17-5-4-15-12-27(8-9-28(15)17)19-16(11-21)22-6-7-23-19/h1-3,6-7,10,15,17H,4-5,8-9,12H2/t15-,17+/m0/s1
InChIKeySOVZWPDZKUHDRE-DOTOQJQBSA-N
MW407.87 g/mol
LogP2.00
Rot. Bonds3

About 3-[(6R,8aS)-6-[2-(3-chlorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile

3-[(6R,8aS)-6-[2-(3-chlorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile (PubChem CID 15942645) has the molecular formula C19H18ClN9 and a molecular weight of 407.87 g/mol. Its IUPAC name is 3-[(6R,8aS)-6-[2-(3-chlorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(6R,8aS)-6-[2-(3-chlorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
PubChem CID15942645
Molecular FormulaC19H18ClN9
Molecular Weight407.87 g/mol
Exact Mass407.14
IUPAC Name3-[(6R,8aS)-6-[2-(3-chlorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN2[C@@H](CC[C@@H]2c2nnn(-c3cccc(Cl)c3)n2)C1
InChIInChI=1S/C19H18ClN9/c20-13-2-1-3-14(10-13)29-25-18(24-26-29)17-5-4-15-12-27(8-9-28(15)17)19-16(11-21)22-6-7-23-19/h1-3,6-7,10,15,17H,4-5,8-9,12H2/t15-,17+/m0/s1
InChIKeySOVZWPDZKUHDRE-DOTOQJQBSA-N
XLogP2.00
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[(6R,8aS)-6-[2-(3-chlorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile with MolForge

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Related Compounds

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3-[(6R,8aS)-6-[1-(3-fluorophenyl)triazol-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
CID 16037812
2-[(6R,8aS)-6-[1-(3-chlorophenyl)triazol-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropyridine-3-carbonitrile
CID 16038197
3-[6-[1-(3-fluorophenyl)triazol-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
CID 73223288
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CID 173561647

Frequently Asked Questions

What is the IUPAC name of 3-[(6R,8aS)-6-[2-(3-chlorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(6R,8aS)-6-[2-(3-chlorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile (CID 15942645) is 3-[(6R,8aS)-6-[2-(3-chlorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(6R,8aS)-6-[2-(3-chlorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(6R,8aS)-6-[2-(3-chlorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile is N#Cc1nccnc1N1CCN2[C@@H](CC[C@@H]2c2nnn(-c3cccc(Cl)c3)n2)C1.
What is the InChIKey of 3-[(6R,8aS)-6-[2-(3-chlorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
The InChIKey is SOVZWPDZKUHDRE-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H18ClN9/c20-13-2-1-3-14(10-13)29-25-18(24-26-29)17-5-4-15-12-27(8-9-28(15)17)19-16(11-21)22-6-7-23-19/h1-3,6-7,10,15,17H,4-5,8-9,12H2/t15-,17+/m0/s1.
What are the key properties of 3-[(6R,8aS)-6-[2-(3-chlorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
3-[(6R,8aS)-6-[2-(3-chlorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile has a molecular weight of 407.87 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R,8aS)-6-[2-(3-chlorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 15942645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).