[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone

C16H22N6O2 — CID 97369316

IUPAC[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCn1nc(C)cc1C(=O)N1C[C@@H]2C[C@@H](c3n[nH]c(C)n3)O[C@@H]2C1
InChIInChI=1S/C16H22N6O2/c1-4-22-12(5-9(2)20-22)16(23)21-7-11-6-13(24-14(11)8-21)15-17-10(3)18-19-15/h5,11,13-14H,4,6-8H2,1-3H3,(H,17,18,19)/t11-,13-,14+/m0/s1
InChIKeyXTJOFGJOTPOMGP-FPMFFAJLSA-N
MW330.39 g/mol
LogP1.24
Rot. Bonds3

About [(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone

[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone (PubChem CID 97369316) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is [(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
PubChem CID97369316
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCn1nc(C)cc1C(=O)N1C[C@@H]2C[C@@H](c3n[nH]c(C)n3)O[C@@H]2C1
InChIInChI=1S/C16H22N6O2/c1-4-22-12(5-9(2)20-22)16(23)21-7-11-6-13(24-14(11)8-21)15-17-10(3)18-19-15/h5,11,13-14H,4,6-8H2,1-3H3,(H,17,18,19)/t11-,13-,14+/m0/s1
InChIKeyXTJOFGJOTPOMGP-FPMFFAJLSA-N
XLogP1.24
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The IUPAC name of [(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone (CID 97369316) is [(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone is CCn1nc(C)cc1C(=O)N1C[C@@H]2C[C@@H](c3n[nH]c(C)n3)O[C@@H]2C1.
What is the InChIKey of [(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The InChIKey is XTJOFGJOTPOMGP-FPMFFAJLSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-4-22-12(5-9(2)20-22)16(23)21-7-11-6-13(24-14(11)8-21)15-17-10(3)18-19-15/h5,11,13-14H,4,6-8H2,1-3H3,(H,17,18,19)/t11-,13-,14+/m0/s1.
What are the key properties of [(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone has a molecular weight of 330.39 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 97369316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).