2,3-diphenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine

C19H19N3 — CID 24873257

IUPAC2,3-diphenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESc1ccc(-c2c3c(nn2-c2ccccc2)CCNCC3)cc1
InChIInChI=1S/C19H19N3/c1-3-7-15(8-4-1)19-17-11-13-20-14-12-18(17)21-22(19)16-9-5-2-6-10-16/h1-10,20H,11-14H2
InChIKeyMXOUMFAGXNVEAJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.23
Rot. Bonds2

About 2,3-diphenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine

2,3-diphenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (PubChem CID 24873257) has the molecular formula C19H19N3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2,3-diphenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.

Molecular Properties

Compound Name2,3-diphenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
PubChem CID24873257
Molecular FormulaC19H19N3
Molecular Weight289.38 g/mol
Exact Mass289.16
IUPAC Name2,3-diphenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESc1ccc(-c2c3c(nn2-c2ccccc2)CCNCC3)cc1
InChIInChI=1S/C19H19N3/c1-3-7-15(8-4-1)19-17-11-13-20-14-12-18(17)21-22(19)16-9-5-2-6-10-16/h1-10,20H,11-14H2
InChIKeyMXOUMFAGXNVEAJ-UHFFFAOYSA-N
XLogP3.23
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-diphenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The IUPAC name of 2,3-diphenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (CID 24873257) is 2,3-diphenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.
What is the SMILES notation for 2,3-diphenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The canonical SMILES for 2,3-diphenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is c1ccc(-c2c3c(nn2-c2ccccc2)CCNCC3)cc1.
What is the InChIKey of 2,3-diphenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The InChIKey is MXOUMFAGXNVEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3/c1-3-7-15(8-4-1)19-17-11-13-20-14-12-18(17)21-22(19)16-9-5-2-6-10-16/h1-10,20H,11-14H2.
What are the key properties of 2,3-diphenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
2,3-diphenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine has a molecular weight of 289.38 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is sourced from PubChem (CID 24873257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).