2-(4-cyanophenyl)-1-(2-methylpropyl)-4,5,7,8-tetrahydro-3H-pyrazolo[3,4-d]azepine-6-carboxylic acid

C19H24N4O2 — CID 69179102

IUPAC2-(4-cyanophenyl)-1-(2-methylpropyl)-4,5,7,8-tetrahydro-3H-pyrazolo[3,4-d]azepine-6-carboxylic acid
SMILESCC(C)CN1C2=C(CCN(C(=O)O)CC2)CN1c1ccc(C#N)cc1
InChIInChI=1S/C19H24N4O2/c1-14(2)12-23-18-8-10-21(19(24)25)9-7-16(18)13-22(23)17-5-3-15(11-20)4-6-17/h3-6,14H,7-10,12-13H2,1-2H3,(H,24,25)
InChIKeyYJGDKKXRFKVONT-UHFFFAOYSA-N
MW340.43 g/mol
LogP3.28
Rot. Bonds3

About 2-(4-cyanophenyl)-1-(2-methylpropyl)-4,5,7,8-tetrahydro-3H-pyrazolo[3,4-d]azepine-6-carboxylic acid

2-(4-cyanophenyl)-1-(2-methylpropyl)-4,5,7,8-tetrahydro-3H-pyrazolo[3,4-d]azepine-6-carboxylic acid (PubChem CID 69179102) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-1-(2-methylpropyl)-4,5,7,8-tetrahydro-3H-pyrazolo[3,4-d]azepine-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyanophenyl)-1-(2-methylpropyl)-4,5,7,8-tetrahydro-3H-pyrazolo[3,4-d]azepine-6-carboxylic acid
PubChem CID69179102
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name2-(4-cyanophenyl)-1-(2-methylpropyl)-4,5,7,8-tetrahydro-3H-pyrazolo[3,4-d]azepine-6-carboxylic acid
SMILESCC(C)CN1C2=C(CCN(C(=O)O)CC2)CN1c1ccc(C#N)cc1
InChIInChI=1S/C19H24N4O2/c1-14(2)12-23-18-8-10-21(19(24)25)9-7-16(18)13-22(23)17-5-3-15(11-20)4-6-17/h3-6,14H,7-10,12-13H2,1-2H3,(H,24,25)
InChIKeyYJGDKKXRFKVONT-UHFFFAOYSA-N
XLogP3.28
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-1-(2-methylpropyl)-4,5,7,8-tetrahydro-3H-pyrazolo[3,4-d]azepine-6-carboxylic acid?
The IUPAC name of 2-(4-cyanophenyl)-1-(2-methylpropyl)-4,5,7,8-tetrahydro-3H-pyrazolo[3,4-d]azepine-6-carboxylic acid (CID 69179102) is 2-(4-cyanophenyl)-1-(2-methylpropyl)-4,5,7,8-tetrahydro-3H-pyrazolo[3,4-d]azepine-6-carboxylic acid.
What is the SMILES notation for 2-(4-cyanophenyl)-1-(2-methylpropyl)-4,5,7,8-tetrahydro-3H-pyrazolo[3,4-d]azepine-6-carboxylic acid?
The canonical SMILES for 2-(4-cyanophenyl)-1-(2-methylpropyl)-4,5,7,8-tetrahydro-3H-pyrazolo[3,4-d]azepine-6-carboxylic acid is CC(C)CN1C2=C(CCN(C(=O)O)CC2)CN1c1ccc(C#N)cc1.
What is the InChIKey of 2-(4-cyanophenyl)-1-(2-methylpropyl)-4,5,7,8-tetrahydro-3H-pyrazolo[3,4-d]azepine-6-carboxylic acid?
The InChIKey is YJGDKKXRFKVONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-14(2)12-23-18-8-10-21(19(24)25)9-7-16(18)13-22(23)17-5-3-15(11-20)4-6-17/h3-6,14H,7-10,12-13H2,1-2H3,(H,24,25).
What are the key properties of 2-(4-cyanophenyl)-1-(2-methylpropyl)-4,5,7,8-tetrahydro-3H-pyrazolo[3,4-d]azepine-6-carboxylic acid?
2-(4-cyanophenyl)-1-(2-methylpropyl)-4,5,7,8-tetrahydro-3H-pyrazolo[3,4-d]azepine-6-carboxylic acid has a molecular weight of 340.43 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-1-(2-methylpropyl)-4,5,7,8-tetrahydro-3H-pyrazolo[3,4-d]azepine-6-carboxylic acid is sourced from PubChem (CID 69179102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).