(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

C18H25N5 — CID 97459159

IUPAC(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCc1cccc(CN2CC[C@H]3[C@H]2CCN3Cc2cnn(C)c2)n1
InChIInChI=1S/C18H25N5/c1-14-4-3-5-16(20-14)13-23-9-7-17-18(23)6-8-22(17)12-15-10-19-21(2)11-15/h3-5,10-11,17-18H,6-9,12-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyPSBDDWHXCMCENZ-ZWKOTPCHSA-N
MW311.43 g/mol
LogP1.97
Rot. Bonds4

About (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 97459159) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID97459159
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC Name(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCc1cccc(CN2CC[C@H]3[C@H]2CCN3Cc2cnn(C)c2)n1
InChIInChI=1S/C18H25N5/c1-14-4-3-5-16(20-14)13-23-9-7-17-18(23)6-8-22(17)12-15-10-19-21(2)11-15/h3-5,10-11,17-18H,6-9,12-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyPSBDDWHXCMCENZ-ZWKOTPCHSA-N
XLogP1.97
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 97459159) is (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is Cc1cccc(CN2CC[C@H]3[C@H]2CCN3Cc2cnn(C)c2)n1.
What is the InChIKey of (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is PSBDDWHXCMCENZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H25N5/c1-14-4-3-5-16(20-14)13-23-9-7-17-18(23)6-8-22(17)12-15-10-19-21(2)11-15/h3-5,10-11,17-18H,6-9,12-13H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 311.43 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 97459159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).