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

C13H19N3O — CID 83095003

IUPAC1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
SMILESCc1nn(C)cc1C(O)C1(C#N)CCC(C)C1
InChIInChI=1S/C13H19N3O/c1-9-4-5-13(6-9,8-14)12(17)11-7-16(3)15-10(11)2/h7,9,12,17H,4-6H2,1-3H3
InChIKeyXSOFRCUFXVRTRG-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.09
Rot. Bonds2

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

1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile (PubChem CID 83095003) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
PubChem CID83095003
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
SMILESCc1nn(C)cc1C(O)C1(C#N)CCC(C)C1
InChIInChI=1S/C13H19N3O/c1-9-4-5-13(6-9,8-14)12(17)11-7-16(3)15-10(11)2/h7,9,12,17H,4-6H2,1-3H3
InChIKeyXSOFRCUFXVRTRG-UHFFFAOYSA-N
XLogP2.09
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile?
The IUPAC name of 1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile (CID 83095003) is 1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile is Cc1nn(C)cc1C(O)C1(C#N)CCC(C)C1.
What is the InChIKey of 1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile?
The InChIKey is XSOFRCUFXVRTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-9-4-5-13(6-9,8-14)12(17)11-7-16(3)15-10(11)2/h7,9,12,17H,4-6H2,1-3H3.
What are the key properties of 1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile?
1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile has a molecular weight of 233.31 g/mol, XLogP of 2.09, 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]-3-methylcyclopentane-1-carbonitrile is sourced from PubChem (CID 83095003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).