(2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine

C15H22N6O — CID 97369608

IUPAC(2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
SMILESCc1nc([C@H]2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@H]3O2)n[nH]1
InChIInChI=1S/C15H22N6O/c1-10-17-15(19-18-10)13-5-12-3-4-21(9-14(12)22-13)8-11-6-16-20(2)7-11/h6-7,12-14H,3-5,8-9H2,1-2H3,(H,17,18,19)/t12-,13+,14+/m0/s1
InChIKeyUCBQKWTWXBYOCC-BFHYXJOUSA-N
MW302.38 g/mol
LogP1.20
Rot. Bonds3

About (2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine

(2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (PubChem CID 97369608) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is (2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine.

Molecular Properties

Compound Name(2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
PubChem CID97369608
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name(2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
SMILESCc1nc([C@H]2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@H]3O2)n[nH]1
InChIInChI=1S/C15H22N6O/c1-10-17-15(19-18-10)13-5-12-3-4-21(9-14(12)22-13)8-11-6-16-20(2)7-11/h6-7,12-14H,3-5,8-9H2,1-2H3,(H,17,18,19)/t12-,13+,14+/m0/s1
InChIKeyUCBQKWTWXBYOCC-BFHYXJOUSA-N
XLogP1.20
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The IUPAC name of (2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (CID 97369608) is (2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine.
What is the SMILES notation for (2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The canonical SMILES for (2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is Cc1nc([C@H]2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@H]3O2)n[nH]1.
What is the InChIKey of (2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The InChIKey is UCBQKWTWXBYOCC-BFHYXJOUSA-N. The full InChI is InChI=1S/C15H22N6O/c1-10-17-15(19-18-10)13-5-12-3-4-21(9-14(12)22-13)8-11-6-16-20(2)7-11/h6-7,12-14H,3-5,8-9H2,1-2H3,(H,17,18,19)/t12-,13+,14+/m0/s1.
What are the key properties of (2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
(2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine has a molecular weight of 302.38 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is sourced from PubChem (CID 97369608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).