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

C17H20N4 — CID 11380477

IUPAC4-(2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-yl)benzonitrile
SMILESCC(C)n1nc2c(c1-c1ccc(C#N)cc1)CCNCC2
InChIInChI=1S/C17H20N4/c1-12(2)21-17(14-5-3-13(11-18)4-6-14)15-7-9-19-10-8-16(15)20-21/h3-6,12,19H,7-10H2,1-2H3
InChIKeyDYBWPBGEFFIVCW-UHFFFAOYSA-N
MW280.38 g/mol
LogP2.69
Rot. Bonds2

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

4-(2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-yl)benzonitrile (PubChem CID 11380477) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is 4-(2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-yl)benzonitrile
PubChem CID11380477
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC Name4-(2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-yl)benzonitrile
SMILESCC(C)n1nc2c(c1-c1ccc(C#N)cc1)CCNCC2
InChIInChI=1S/C17H20N4/c1-12(2)21-17(14-5-3-13(11-18)4-6-14)15-7-9-19-10-8-16(15)20-21/h3-6,12,19H,7-10H2,1-2H3
InChIKeyDYBWPBGEFFIVCW-UHFFFAOYSA-N
XLogP2.69
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-yl)benzonitrile?
The IUPAC name of 4-(2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-yl)benzonitrile (CID 11380477) is 4-(2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-yl)benzonitrile.
What is the SMILES notation for 4-(2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-yl)benzonitrile?
The canonical SMILES for 4-(2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-yl)benzonitrile is CC(C)n1nc2c(c1-c1ccc(C#N)cc1)CCNCC2.
What is the InChIKey of 4-(2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-yl)benzonitrile?
The InChIKey is DYBWPBGEFFIVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4/c1-12(2)21-17(14-5-3-13(11-18)4-6-14)15-7-9-19-10-8-16(15)20-21/h3-6,12,19H,7-10H2,1-2H3.
What are the key properties of 4-(2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-yl)benzonitrile?
4-(2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-yl)benzonitrile has a molecular weight of 280.38 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-yl)benzonitrile is sourced from PubChem (CID 11380477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).