1-[[1-fluoro-4-(imino-λ3-iodanyl)cyclohexyl]methyl]pyrazole-4-carbonitrile

C11H14FIN4 — CID 169283725

IUPAC1-[[1-fluoro-4-(imino-λ3-iodanyl)cyclohexyl]methyl]pyrazole-4-carbonitrile
SMILES[H]/N=I/C1CCC(F)(Cn2cc(C#N)cn2)CC1
InChIInChI=1S/C11H14FIN4/c12-11(3-1-10(13-15)2-4-11)8-17-7-9(5-14)6-16-17/h6-7,10,15H,1-4,8H2
InChIKeyIMAAKCVZRXCJKU-UHFFFAOYSA-N
MW348.16 g/mol
LogP3.14
Rot. Bonds3

About 1-[[1-fluoro-4-(imino-λ3-iodanyl)cyclohexyl]methyl]pyrazole-4-carbonitrile

1-[[1-fluoro-4-(imino-λ3-iodanyl)cyclohexyl]methyl]pyrazole-4-carbonitrile (PubChem CID 169283725) has the molecular formula C11H14FIN4 and a molecular weight of 348.16 g/mol. Its IUPAC name is 1-[[1-fluoro-4-(imino-λ3-iodanyl)cyclohexyl]methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[[1-fluoro-4-(imino-λ3-iodanyl)cyclohexyl]methyl]pyrazole-4-carbonitrile
PubChem CID169283725
Molecular FormulaC11H14FIN4
Molecular Weight348.16 g/mol
Exact Mass348.02
IUPAC Name1-[[1-fluoro-4-(imino-λ3-iodanyl)cyclohexyl]methyl]pyrazole-4-carbonitrile
SMILES[H]/N=I/C1CCC(F)(Cn2cc(C#N)cn2)CC1
InChIInChI=1S/C11H14FIN4/c12-11(3-1-10(13-15)2-4-11)8-17-7-9(5-14)6-16-17/h6-7,10,15H,1-4,8H2
InChIKeyIMAAKCVZRXCJKU-UHFFFAOYSA-N
XLogP3.14
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-fluoro-4-(imino-λ3-iodanyl)cyclohexyl]methyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[[1-fluoro-4-(imino-λ3-iodanyl)cyclohexyl]methyl]pyrazole-4-carbonitrile (CID 169283725) is 1-[[1-fluoro-4-(imino-λ3-iodanyl)cyclohexyl]methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[[1-fluoro-4-(imino-λ3-iodanyl)cyclohexyl]methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[[1-fluoro-4-(imino-λ3-iodanyl)cyclohexyl]methyl]pyrazole-4-carbonitrile is [H]/N=I/C1CCC(F)(Cn2cc(C#N)cn2)CC1.
What is the InChIKey of 1-[[1-fluoro-4-(imino-λ3-iodanyl)cyclohexyl]methyl]pyrazole-4-carbonitrile?
The InChIKey is IMAAKCVZRXCJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FIN4/c12-11(3-1-10(13-15)2-4-11)8-17-7-9(5-14)6-16-17/h6-7,10,15H,1-4,8H2.
What are the key properties of 1-[[1-fluoro-4-(imino-λ3-iodanyl)cyclohexyl]methyl]pyrazole-4-carbonitrile?
1-[[1-fluoro-4-(imino-λ3-iodanyl)cyclohexyl]methyl]pyrazole-4-carbonitrile has a molecular weight of 348.16 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-fluoro-4-(imino-λ3-iodanyl)cyclohexyl]methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 169283725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).