5-pyrazol-1-yl-2-(6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]azepin-3-yl)phenol

C17H17N5O — CID 170041837

IUPAC5-pyrazol-1-yl-2-(6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]azepin-3-yl)phenol
SMILESOc1cc(-n2cccn2)ccc1-c1cc2c(nn1)NCCCC2
InChIInChI=1S/C17H17N5O/c23-16-11-13(22-9-3-8-19-22)5-6-14(16)15-10-12-4-1-2-7-18-17(12)21-20-15/h3,5-6,8-11,23H,1-2,4,7H2,(H,18,21)
InChIKeyBBQUNESHNSHSQF-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.78
Rot. Bonds2

About 5-pyrazol-1-yl-2-(6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]azepin-3-yl)phenol

5-pyrazol-1-yl-2-(6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]azepin-3-yl)phenol (PubChem CID 170041837) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 5-pyrazol-1-yl-2-(6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]azepin-3-yl)phenol.

Molecular Properties

Compound Name5-pyrazol-1-yl-2-(6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]azepin-3-yl)phenol
PubChem CID170041837
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name5-pyrazol-1-yl-2-(6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]azepin-3-yl)phenol
SMILESOc1cc(-n2cccn2)ccc1-c1cc2c(nn1)NCCCC2
InChIInChI=1S/C17H17N5O/c23-16-11-13(22-9-3-8-19-22)5-6-14(16)15-10-12-4-1-2-7-18-17(12)21-20-15/h3,5-6,8-11,23H,1-2,4,7H2,(H,18,21)
InChIKeyBBQUNESHNSHSQF-UHFFFAOYSA-N
XLogP2.78
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-pyrazol-1-yl-2-(6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]azepin-3-yl)phenol?
The IUPAC name of 5-pyrazol-1-yl-2-(6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]azepin-3-yl)phenol (CID 170041837) is 5-pyrazol-1-yl-2-(6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]azepin-3-yl)phenol.
What is the SMILES notation for 5-pyrazol-1-yl-2-(6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]azepin-3-yl)phenol?
The canonical SMILES for 5-pyrazol-1-yl-2-(6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]azepin-3-yl)phenol is Oc1cc(-n2cccn2)ccc1-c1cc2c(nn1)NCCCC2.
What is the InChIKey of 5-pyrazol-1-yl-2-(6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]azepin-3-yl)phenol?
The InChIKey is BBQUNESHNSHSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c23-16-11-13(22-9-3-8-19-22)5-6-14(16)15-10-12-4-1-2-7-18-17(12)21-20-15/h3,5-6,8-11,23H,1-2,4,7H2,(H,18,21).
What are the key properties of 5-pyrazol-1-yl-2-(6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]azepin-3-yl)phenol?
5-pyrazol-1-yl-2-(6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]azepin-3-yl)phenol has a molecular weight of 307.36 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrazol-1-yl-2-(6,7,8,9-tetrahydro-5H-pyridazino[3,4-b]azepin-3-yl)phenol is sourced from PubChem (CID 170041837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).