(3aS,6aR)-5-(7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde

C14H17N5O — CID 175902895

IUPAC(3aS,6aR)-5-(7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
SMILESCc1cc(N2C[C@H]3CN(C=O)C[C@H]3C2)nc2ccnn12
InChIInChI=1S/C14H17N5O/c1-10-4-14(16-13-2-3-15-19(10)13)18-7-11-5-17(9-20)6-12(11)8-18/h2-4,9,11-12H,5-8H2,1H3/t11-,12+
InChIKeyMHBNSDVKVPHZLG-TXEJJXNPSA-N
MW271.32 g/mol
LogP0.56
Rot. Bonds2

About (3aS,6aR)-5-(7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde

(3aS,6aR)-5-(7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde (PubChem CID 175902895) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is (3aS,6aR)-5-(7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name(3aS,6aR)-5-(7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
PubChem CID175902895
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name(3aS,6aR)-5-(7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
SMILESCc1cc(N2C[C@H]3CN(C=O)C[C@H]3C2)nc2ccnn12
InChIInChI=1S/C14H17N5O/c1-10-4-14(16-13-2-3-15-19(10)13)18-7-11-5-17(9-20)6-12(11)8-18/h2-4,9,11-12H,5-8H2,1H3/t11-,12+
InChIKeyMHBNSDVKVPHZLG-TXEJJXNPSA-N
XLogP0.56
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3aS,6aR)-5-(7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde with MolForge

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Related Compounds

(7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 53040756
5-(2,2-dimethylpropyl)-7-methylpyrazolo[1,5-a]pyrimidine
CID 121286564
7-[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidine
CID 126933616
(3aS,6aR)-5-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
CID 175965195
1-[4-(7-methylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperazin-1-yl]ethanone
CID 110850426
5-(furan-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine
CID 89230863
N-cycloheptyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 110855510
tert-butyl 1-methyl-5-(7-methylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate
CID 91051253
(3aS,6aR)-5-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
CID 175965185
ethane;7-methyl-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine
CID 143439241
5-(2-methylpyrimidin-4-yl)-2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 122141943
7-[4-(benzenesulfonyl)piperazin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidine
CID 56902175

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The IUPAC name of (3aS,6aR)-5-(7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde (CID 175902895) is (3aS,6aR)-5-(7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde.
What is the SMILES notation for (3aS,6aR)-5-(7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The canonical SMILES for (3aS,6aR)-5-(7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde is Cc1cc(N2C[C@H]3CN(C=O)C[C@H]3C2)nc2ccnn12.
What is the InChIKey of (3aS,6aR)-5-(7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The InChIKey is MHBNSDVKVPHZLG-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H17N5O/c1-10-4-14(16-13-2-3-15-19(10)13)18-7-11-5-17(9-20)6-12(11)8-18/h2-4,9,11-12H,5-8H2,1H3/t11-,12+.
What are the key properties of (3aS,6aR)-5-(7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
(3aS,6aR)-5-(7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde has a molecular weight of 271.32 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde is sourced from PubChem (CID 175902895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).