1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]cyclooctane-1-carbonitrile

C15H23N3O — CID 83094355

IUPAC1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]cyclooctane-1-carbonitrile
SMILESCc1nn(C)cc1C(O)C1(C#N)CCCCCCC1
InChIInChI=1S/C15H23N3O/c1-12-13(10-18(2)17-12)14(19)15(11-16)8-6-4-3-5-7-9-15/h10,14,19H,3-9H2,1-2H3
InChIKeyWFUGUYSKNWFVLW-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.02
Rot. Bonds2

About 1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]cyclooctane-1-carbonitrile

1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]cyclooctane-1-carbonitrile (PubChem CID 83094355) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]cyclooctane-1-carbonitrile
PubChem CID83094355
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]cyclooctane-1-carbonitrile
SMILESCc1nn(C)cc1C(O)C1(C#N)CCCCCCC1
InChIInChI=1S/C15H23N3O/c1-12-13(10-18(2)17-12)14(19)15(11-16)8-6-4-3-5-7-9-15/h10,14,19H,3-9H2,1-2H3
InChIKeyWFUGUYSKNWFVLW-UHFFFAOYSA-N
XLogP3.02
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
CID 83095003
1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80603593
1-[[1-(1,3-dimethylpyrazol-4-yl)ethylamino]methyl]cyclohexan-1-ol
CID 65197436
3-(1,3-dimethylpyrazol-4-yl)-3-hydroxy-2-methylpropanenitrile
CID 83093884
1-[hydroxy-(2,4,6-trimethylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80610344
cyclohexyl-(1,3-dimethylpyrazol-4-yl)methanol
CID 83090918
1-[(2-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79137313
1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 80603181
1-[hydroxy-(6-methyl-3-pyridinyl)methyl]cycloheptane-1-carbonitrile
CID 104823982
[1-(aminomethyl)-3-ethylcyclohexyl]-(1,3-dimethylpyrazol-4-yl)methanol
CID 83094813
1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile
CID 79136509
1-[hydroxy-(2-methylpyrimidin-4-yl)methyl]cycloheptane-1-carbonitrile
CID 115529974

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]cyclooctane-1-carbonitrile?
The IUPAC name of 1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]cyclooctane-1-carbonitrile (CID 83094355) is 1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]cyclooctane-1-carbonitrile?
The canonical SMILES for 1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]cyclooctane-1-carbonitrile is Cc1nn(C)cc1C(O)C1(C#N)CCCCCCC1.
What is the InChIKey of 1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]cyclooctane-1-carbonitrile?
The InChIKey is WFUGUYSKNWFVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-12-13(10-18(2)17-12)14(19)15(11-16)8-6-4-3-5-7-9-15/h10,14,19H,3-9H2,1-2H3.
What are the key properties of 1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]cyclooctane-1-carbonitrile?
1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]cyclooctane-1-carbonitrile has a molecular weight of 261.37 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]cyclooctane-1-carbonitrile is sourced from PubChem (CID 83094355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).