3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile

C11H15IN4 — CID 79625083

IUPAC3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCCC(n2cc(I)cn2)C1
InChIInChI=1S/C11H15IN4/c1-14-11(8-13)4-2-3-10(5-11)16-7-9(12)6-15-16/h6-7,10,14H,2-5H2,1H3
InChIKeyIYUAMGBSSMGQFJ-UHFFFAOYSA-N
MW330.17 g/mol
LogP2.08
Rot. Bonds2

About 3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile

3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile (PubChem CID 79625083) has the molecular formula C11H15IN4 and a molecular weight of 330.17 g/mol. Its IUPAC name is 3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile
PubChem CID79625083
Molecular FormulaC11H15IN4
Molecular Weight330.17 g/mol
Exact Mass330.03
IUPAC Name3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCCC(n2cc(I)cn2)C1
InChIInChI=1S/C11H15IN4/c1-14-11(8-13)4-2-3-10(5-11)16-7-9(12)6-15-16/h6-7,10,14H,2-5H2,1H3
InChIKeyIYUAMGBSSMGQFJ-UHFFFAOYSA-N
XLogP2.08
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile (CID 79625083) is 3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile is CNC1(C#N)CCCC(n2cc(I)cn2)C1.
What is the InChIKey of 3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile?
The InChIKey is IYUAMGBSSMGQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN4/c1-14-11(8-13)4-2-3-10(5-11)16-7-9(12)6-15-16/h6-7,10,14H,2-5H2,1H3.
What are the key properties of 3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile?
3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile has a molecular weight of 330.17 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79625083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).