(3aS,6aR)-5-[(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C17H23N5 — CID 120846063

IUPAC(3aS,6aR)-5-[(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1nn(-c2ccccn2)c(C)c1CN1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C17H23N5/c1-12-16(11-21-9-14-7-18-8-15(14)10-21)13(2)22(20-12)17-5-3-4-6-19-17/h3-6,14-15,18H,7-11H2,1-2H3/t14-,15+
InChIKeyNOQLRWNFNPWHBQ-GASCZTMLSA-N
MW297.41 g/mol
LogP1.54
Rot. Bonds3

About (3aS,6aR)-5-[(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aS,6aR)-5-[(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 120846063) has the molecular formula C17H23N5 and a molecular weight of 297.41 g/mol. Its IUPAC name is (3aS,6aR)-5-[(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-[(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID120846063
Molecular FormulaC17H23N5
Molecular Weight297.41 g/mol
Exact Mass297.20
IUPAC Name(3aS,6aR)-5-[(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1nn(-c2ccccn2)c(C)c1CN1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C17H23N5/c1-12-16(11-21-9-14-7-18-8-15(14)10-21)13(2)22(20-12)17-5-3-4-6-19-17/h3-6,14-15,18H,7-11H2,1-2H3/t14-,15+
InChIKeyNOQLRWNFNPWHBQ-GASCZTMLSA-N
XLogP1.54
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-5-[(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-[(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 120846063) is (3aS,6aR)-5-[(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-[(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-[(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Cc1nn(-c2ccccn2)c(C)c1CN1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aS,6aR)-5-[(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is NOQLRWNFNPWHBQ-GASCZTMLSA-N. The full InChI is InChI=1S/C17H23N5/c1-12-16(11-21-9-14-7-18-8-15(14)10-21)13(2)22(20-12)17-5-3-4-6-19-17/h3-6,14-15,18H,7-11H2,1-2H3/t14-,15+.
What are the key properties of (3aS,6aR)-5-[(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-[(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 297.41 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 120846063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).