1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrazole-3-carbonitrile

C17H16Cl2N4 — CID 56662697

IUPAC1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrazole-3-carbonitrile
SMILESN#Cc1ccn(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIInChI=1S/C17H16Cl2N4/c18-14-2-1-12(7-15(14)19)17-4-5-21-10-16(17,9-17)11-23-6-3-13(8-20)22-23/h1-3,6-7,21H,4-5,9-11H2/t16-,17-/m1/s1
InChIKeyYBZZUBMYXLOQMZ-IAGOWNOFSA-N
MW347.25 g/mol
LogP3.38
Rot. Bonds3

About 1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrazole-3-carbonitrile

1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrazole-3-carbonitrile (PubChem CID 56662697) has the molecular formula C17H16Cl2N4 and a molecular weight of 347.25 g/mol. Its IUPAC name is 1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrazole-3-carbonitrile
PubChem CID56662697
Molecular FormulaC17H16Cl2N4
Molecular Weight347.25 g/mol
Exact Mass346.08
IUPAC Name1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrazole-3-carbonitrile
SMILESN#Cc1ccn(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIInChI=1S/C17H16Cl2N4/c18-14-2-1-12(7-15(14)19)17-4-5-21-10-16(17,9-17)11-23-6-3-13(8-20)22-23/h1-3,6-7,21H,4-5,9-11H2/t16-,17-/m1/s1
InChIKeyYBZZUBMYXLOQMZ-IAGOWNOFSA-N
XLogP3.38
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrazole-3-carbonitrile?
The IUPAC name of 1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrazole-3-carbonitrile (CID 56662697) is 1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrazole-3-carbonitrile?
The canonical SMILES for 1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrazole-3-carbonitrile is N#Cc1ccn(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1.
What is the InChIKey of 1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrazole-3-carbonitrile?
The InChIKey is YBZZUBMYXLOQMZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H16Cl2N4/c18-14-2-1-12(7-15(14)19)17-4-5-21-10-16(17,9-17)11-23-6-3-13(8-20)22-23/h1-3,6-7,21H,4-5,9-11H2/t16-,17-/m1/s1.
What are the key properties of 1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrazole-3-carbonitrile?
1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrazole-3-carbonitrile has a molecular weight of 347.25 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 56662697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).