(3aS,6aR)-2-(3,3-dimethylbutyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C23H35N5 — CID 165095702

IUPAC(3aS,6aR)-2-(3,3-dimethylbutyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCc1nn(C)cc1-c1cnc(CC2C[C@@H]3CN(CCC(C)(C)C)C[C@@H]3C2)cn1
InChIInChI=1S/C23H35N5/c1-16-21(15-27(5)26-16)22-12-24-20(11-25-22)10-17-8-18-13-28(14-19(18)9-17)7-6-23(2,3)4/h11-12,15,17-19H,6-10,13-14H2,1-5H3/t17?,18-,19+
InChIKeyXLTVEIJQMLVYTF-YQQQUEKLSA-N
MW381.57 g/mol
LogP4.12
Rot. Bonds5

About (3aS,6aR)-2-(3,3-dimethylbutyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aS,6aR)-2-(3,3-dimethylbutyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 165095702) has the molecular formula C23H35N5 and a molecular weight of 381.57 g/mol. Its IUPAC name is (3aS,6aR)-2-(3,3-dimethylbutyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-2-(3,3-dimethylbutyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID165095702
Molecular FormulaC23H35N5
Molecular Weight381.57 g/mol
Exact Mass381.29
IUPAC Name(3aS,6aR)-2-(3,3-dimethylbutyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCc1nn(C)cc1-c1cnc(CC2C[C@@H]3CN(CCC(C)(C)C)C[C@@H]3C2)cn1
InChIInChI=1S/C23H35N5/c1-16-21(15-27(5)26-16)22-12-24-20(11-25-22)10-17-8-18-13-28(14-19(18)9-17)7-6-23(2,3)4/h11-12,15,17-19H,6-10,13-14H2,1-5H3/t17?,18-,19+
InChIKeyXLTVEIJQMLVYTF-YQQQUEKLSA-N
XLogP4.12
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-(3,3-dimethylbutyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(3,3-dimethylbutyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aR)-2-(3,3-dimethylbutyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 165095702) is (3aS,6aR)-2-(3,3-dimethylbutyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aR)-2-(3,3-dimethylbutyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aR)-2-(3,3-dimethylbutyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is Cc1nn(C)cc1-c1cnc(CC2C[C@@H]3CN(CCC(C)(C)C)C[C@@H]3C2)cn1.
What is the InChIKey of (3aS,6aR)-2-(3,3-dimethylbutyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is XLTVEIJQMLVYTF-YQQQUEKLSA-N. The full InChI is InChI=1S/C23H35N5/c1-16-21(15-27(5)26-16)22-12-24-20(11-25-22)10-17-8-18-13-28(14-19(18)9-17)7-6-23(2,3)4/h11-12,15,17-19H,6-10,13-14H2,1-5H3/t17?,18-,19+.
What are the key properties of (3aS,6aR)-2-(3,3-dimethylbutyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aS,6aR)-2-(3,3-dimethylbutyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 381.57 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(3,3-dimethylbutyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 165095702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).