1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cyclooctane-1-carbonitrile

C17H26ClN3 — CID 80610063

IUPAC1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cyclooctane-1-carbonitrile
SMILESCCc1nn(CC)c(CC2(C#N)CCCCCCC2)c1Cl
InChIInChI=1S/C17H26ClN3/c1-3-14-16(18)15(21(4-2)20-14)12-17(13-19)10-8-6-5-7-9-11-17/h3-12H2,1-2H3
InChIKeyWBKPDLXIFKWZNC-UHFFFAOYSA-N
MW307.87 g/mol
LogP4.92
Rot. Bonds4

About 1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cyclooctane-1-carbonitrile

1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cyclooctane-1-carbonitrile (PubChem CID 80610063) has the molecular formula C17H26ClN3 and a molecular weight of 307.87 g/mol. Its IUPAC name is 1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cyclooctane-1-carbonitrile
PubChem CID80610063
Molecular FormulaC17H26ClN3
Molecular Weight307.87 g/mol
Exact Mass307.18
IUPAC Name1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cyclooctane-1-carbonitrile
SMILESCCc1nn(CC)c(CC2(C#N)CCCCCCC2)c1Cl
InChIInChI=1S/C17H26ClN3/c1-3-14-16(18)15(21(4-2)20-14)12-17(13-19)10-8-6-5-7-9-11-17/h3-12H2,1-2H3
InChIKeyWBKPDLXIFKWZNC-UHFFFAOYSA-N
XLogP4.92
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cyclooctane-1-carbonitrile?
The IUPAC name of 1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cyclooctane-1-carbonitrile (CID 80610063) is 1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cyclooctane-1-carbonitrile?
The canonical SMILES for 1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cyclooctane-1-carbonitrile is CCc1nn(CC)c(CC2(C#N)CCCCCCC2)c1Cl.
What is the InChIKey of 1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cyclooctane-1-carbonitrile?
The InChIKey is WBKPDLXIFKWZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3/c1-3-14-16(18)15(21(4-2)20-14)12-17(13-19)10-8-6-5-7-9-11-17/h3-12H2,1-2H3.
What are the key properties of 1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cyclooctane-1-carbonitrile?
1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cyclooctane-1-carbonitrile has a molecular weight of 307.87 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cyclooctane-1-carbonitrile is sourced from PubChem (CID 80610063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).