3-(2,4-dichlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine

C16H19Cl2N3 — CID 59752589

IUPAC3-(2,4-dichlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCC(C)n1nc2c(c1-c1ccc(Cl)cc1Cl)CCNCC2
InChIInChI=1S/C16H19Cl2N3/c1-10(2)21-16(12-4-3-11(17)9-14(12)18)13-5-7-19-8-6-15(13)20-21/h3-4,9-10,19H,5-8H2,1-2H3
InChIKeyDIAIETRSPXZRRR-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.13
Rot. Bonds2

About 3-(2,4-dichlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine

3-(2,4-dichlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (PubChem CID 59752589) has the molecular formula C16H19Cl2N3 and a molecular weight of 324.26 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
PubChem CID59752589
Molecular FormulaC16H19Cl2N3
Molecular Weight324.26 g/mol
Exact Mass323.10
IUPAC Name3-(2,4-dichlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCC(C)n1nc2c(c1-c1ccc(Cl)cc1Cl)CCNCC2
InChIInChI=1S/C16H19Cl2N3/c1-10(2)21-16(12-4-3-11(17)9-14(12)18)13-5-7-19-8-6-15(13)20-21/h3-4,9-10,19H,5-8H2,1-2H3
InChIKeyDIAIETRSPXZRRR-UHFFFAOYSA-N
XLogP4.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The IUPAC name of 3-(2,4-dichlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (CID 59752589) is 3-(2,4-dichlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The canonical SMILES for 3-(2,4-dichlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is CC(C)n1nc2c(c1-c1ccc(Cl)cc1Cl)CCNCC2.
What is the InChIKey of 3-(2,4-dichlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The InChIKey is DIAIETRSPXZRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3/c1-10(2)21-16(12-4-3-11(17)9-14(12)18)13-5-7-19-8-6-15(13)20-21/h3-4,9-10,19H,5-8H2,1-2H3.
What are the key properties of 3-(2,4-dichlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
3-(2,4-dichlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine has a molecular weight of 324.26 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is sourced from PubChem (CID 59752589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).