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

C17H23N3 — CID 11323169

IUPAC3-(4-methylphenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCc1ccc(-c2c3c(nn2C(C)C)CCNCC3)cc1
InChIInChI=1S/C17H23N3/c1-12(2)20-17(14-6-4-13(3)5-7-14)15-8-10-18-11-9-16(15)19-20/h4-7,12,18H,8-11H2,1-3H3
InChIKeyOLFYDDVREGSNQJ-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.13
Rot. Bonds2

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

3-(4-methylphenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (PubChem CID 11323169) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
PubChem CID11323169
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name3-(4-methylphenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCc1ccc(-c2c3c(nn2C(C)C)CCNCC3)cc1
InChIInChI=1S/C17H23N3/c1-12(2)20-17(14-6-4-13(3)5-7-14)15-8-10-18-11-9-16(15)19-20/h4-7,12,18H,8-11H2,1-3H3
InChIKeyOLFYDDVREGSNQJ-UHFFFAOYSA-N
XLogP3.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The IUPAC name of 3-(4-methylphenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (CID 11323169) is 3-(4-methylphenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.
What is the SMILES notation for 3-(4-methylphenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The canonical SMILES for 3-(4-methylphenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is Cc1ccc(-c2c3c(nn2C(C)C)CCNCC3)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The InChIKey is OLFYDDVREGSNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-12(2)20-17(14-6-4-13(3)5-7-14)15-8-10-18-11-9-16(15)19-20/h4-7,12,18H,8-11H2,1-3H3.
What are the key properties of 3-(4-methylphenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
3-(4-methylphenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine has a molecular weight of 269.39 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is sourced from PubChem (CID 11323169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).