4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine

C21H23N7O — CID 67566269

IUPAC4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine
SMILESNc1c(-c2n[nH]c(-c3ccco3)n2)cnn1CCN1CCc2ccccc2CC1
InChIInChI=1S/C21H23N7O/c22-19-17(20-24-21(26-25-20)18-6-3-13-29-18)14-23-28(19)12-11-27-9-7-15-4-1-2-5-16(15)8-10-27/h1-6,13-14H,7-12,22H2,(H,24,25,26)
InChIKeyOMJWWYIYSHUZLG-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.61
Rot. Bonds5

About 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine

4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine (PubChem CID 67566269) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine.

Molecular Properties

Compound Name4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine
PubChem CID67566269
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine
SMILESNc1c(-c2n[nH]c(-c3ccco3)n2)cnn1CCN1CCc2ccccc2CC1
InChIInChI=1S/C21H23N7O/c22-19-17(20-24-21(26-25-20)18-6-3-13-29-18)14-23-28(19)12-11-27-9-7-15-4-1-2-5-16(15)8-10-27/h1-6,13-14H,7-12,22H2,(H,24,25,26)
InChIKeyOMJWWYIYSHUZLG-UHFFFAOYSA-N
XLogP2.61
TPSA101.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine?
The IUPAC name of 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine (CID 67566269) is 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine.
What is the SMILES notation for 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine?
The canonical SMILES for 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine is Nc1c(-c2n[nH]c(-c3ccco3)n2)cnn1CCN1CCc2ccccc2CC1.
What is the InChIKey of 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine?
The InChIKey is OMJWWYIYSHUZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c22-19-17(20-24-21(26-25-20)18-6-3-13-29-18)14-23-28(19)12-11-27-9-7-15-4-1-2-5-16(15)8-10-27/h1-6,13-14H,7-12,22H2,(H,24,25,26).
What are the key properties of 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine?
4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine has a molecular weight of 389.46 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]pyrazol-5-amine is sourced from PubChem (CID 67566269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).