4-iodo-1-propan-2-ylpyrazole-5-carbonitrile

C7H8IN3 — CID 132586335

IUPAC4-iodo-1-propan-2-ylpyrazole-5-carbonitrile
SMILESCC(C)n1ncc(I)c1C#N
InChIInChI=1S/C7H8IN3/c1-5(2)11-7(3-9)6(8)4-10-11/h4-5H,1-2H3
InChIKeyFEQUEAFLXJKHPI-UHFFFAOYSA-N
MW261.07 g/mol
LogP1.94
Rot. Bonds1

About 4-iodo-1-propan-2-ylpyrazole-5-carbonitrile

4-iodo-1-propan-2-ylpyrazole-5-carbonitrile (PubChem CID 132586335) has the molecular formula C7H8IN3 and a molecular weight of 261.07 g/mol. Its IUPAC name is 4-iodo-1-propan-2-ylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-iodo-1-propan-2-ylpyrazole-5-carbonitrile
PubChem CID132586335
Molecular FormulaC7H8IN3
Molecular Weight261.07 g/mol
Exact Mass260.98
IUPAC Name4-iodo-1-propan-2-ylpyrazole-5-carbonitrile
SMILESCC(C)n1ncc(I)c1C#N
InChIInChI=1S/C7H8IN3/c1-5(2)11-7(3-9)6(8)4-10-11/h4-5H,1-2H3
InChIKeyFEQUEAFLXJKHPI-UHFFFAOYSA-N
XLogP1.94
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-1-propan-2-ylpyrazole-4-carbonitrile
CID 58204841
4-iodo-1-propan-2-yl-5-(propan-2-yloxymethyl)pyrazole
CID 122170988
5-(butan-2-yloxymethyl)-4-iodo-1-propan-2-ylpyrazole
CID 122171026
1-propan-2-yltetrazole-5-carbonitrile
CID 69032059
ethane;1-propan-2-ylpyrazole-4-carbonitrile
CID 162755432
5-amino-1-(1-hydroxyethyl)pyrazole-4-carbonitrile
CID 22348328
3-oxo-2-propan-2-ylpyridazine-4-carbonitrile
CID 171100629
5-tert-butyl-1-propan-2-ylpyrazol-4-amine
CID 105439735
trifluoro-(4-methyl-1-propan-2-ylpyrazol-5-yl)boranuide
CID 166000245
4-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-hydroxymethyl]benzonitrile
CID 114637563
4-fluoro-2-propan-2-ylindazole-3-carbonitrile
CID 84721558
dimethyl-(3-propan-2-yltriazol-4-yl)phosphane
CID 134414555

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-propan-2-ylpyrazole-5-carbonitrile?
The IUPAC name of 4-iodo-1-propan-2-ylpyrazole-5-carbonitrile (CID 132586335) is 4-iodo-1-propan-2-ylpyrazole-5-carbonitrile.
What is the SMILES notation for 4-iodo-1-propan-2-ylpyrazole-5-carbonitrile?
The canonical SMILES for 4-iodo-1-propan-2-ylpyrazole-5-carbonitrile is CC(C)n1ncc(I)c1C#N.
What is the InChIKey of 4-iodo-1-propan-2-ylpyrazole-5-carbonitrile?
The InChIKey is FEQUEAFLXJKHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8IN3/c1-5(2)11-7(3-9)6(8)4-10-11/h4-5H,1-2H3.
What are the key properties of 4-iodo-1-propan-2-ylpyrazole-5-carbonitrile?
4-iodo-1-propan-2-ylpyrazole-5-carbonitrile has a molecular weight of 261.07 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-propan-2-ylpyrazole-5-carbonitrile is sourced from PubChem (CID 132586335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).