4-(3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzonitrile

C16H18N4 — CID 4587072

IUPAC4-(3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzonitrile
SMILESCCc1nn(-c2ccc(C#N)cc2)c2c1CCCCN2
InChIInChI=1S/C16H18N4/c1-2-15-14-5-3-4-10-18-16(14)20(19-15)13-8-6-12(11-17)7-9-13/h6-9,18H,2-5,10H2,1H3
InChIKeyBCOORNNRNBMMIV-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.05
Rot. Bonds2

About 4-(3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzonitrile

4-(3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzonitrile (PubChem CID 4587072) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 4-(3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzonitrile
PubChem CID4587072
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name4-(3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzonitrile
SMILESCCc1nn(-c2ccc(C#N)cc2)c2c1CCCCN2
InChIInChI=1S/C16H18N4/c1-2-15-14-5-3-4-10-18-16(14)20(19-15)13-8-6-12(11-17)7-9-13/h6-9,18H,2-5,10H2,1H3
InChIKeyBCOORNNRNBMMIV-UHFFFAOYSA-N
XLogP3.05
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzonitrile?
The IUPAC name of 4-(3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzonitrile (CID 4587072) is 4-(3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzonitrile.
What is the SMILES notation for 4-(3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzonitrile?
The canonical SMILES for 4-(3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzonitrile is CCc1nn(-c2ccc(C#N)cc2)c2c1CCCCN2.
What is the InChIKey of 4-(3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzonitrile?
The InChIKey is BCOORNNRNBMMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-2-15-14-5-3-4-10-18-16(14)20(19-15)13-8-6-12(11-17)7-9-13/h6-9,18H,2-5,10H2,1H3.
What are the key properties of 4-(3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzonitrile?
4-(3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzonitrile has a molecular weight of 266.35 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzonitrile is sourced from PubChem (CID 4587072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).