3-chloro-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

C8H9ClN4 — CID 170224167

IUPAC3-chloro-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
SMILESN#Cc1nn2c(c1Cl)CNCCC2
InChIInChI=1S/C8H9ClN4/c9-8-6(4-10)12-13-3-1-2-11-5-7(8)13/h11H,1-3,5H2
InChIKeyDFTYTIXWIBMQIK-UHFFFAOYSA-N
MW196.64 g/mol
LogP0.90
Rot. Bonds

About 3-chloro-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

3-chloro-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile (PubChem CID 170224167) has the molecular formula C8H9ClN4 and a molecular weight of 196.64 g/mol. Its IUPAC name is 3-chloro-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
PubChem CID170224167
Molecular FormulaC8H9ClN4
Molecular Weight196.64 g/mol
Exact Mass196.05
IUPAC Name3-chloro-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
SMILESN#Cc1nn2c(c1Cl)CNCCC2
InChIInChI=1S/C8H9ClN4/c9-8-6(4-10)12-13-3-1-2-11-5-7(8)13/h11H,1-3,5H2
InChIKeyDFTYTIXWIBMQIK-UHFFFAOYSA-N
XLogP0.90
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
The IUPAC name of 3-chloro-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile (CID 170224167) is 3-chloro-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile.
What is the SMILES notation for 3-chloro-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
The canonical SMILES for 3-chloro-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile is N#Cc1nn2c(c1Cl)CNCCC2.
What is the InChIKey of 3-chloro-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
The InChIKey is DFTYTIXWIBMQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4/c9-8-6(4-10)12-13-3-1-2-11-5-7(8)13/h11H,1-3,5H2.
What are the key properties of 3-chloro-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
3-chloro-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile has a molecular weight of 196.64 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile is sourced from PubChem (CID 170224167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).