4-[4-(3,3-difluorocyclobutyl)-5-iodo-1-propan-2-ylpyrazol-3-yl]benzonitrile

C17H16F2IN3 — CID 59504789

IUPAC4-[4-(3,3-difluorocyclobutyl)-5-iodo-1-propan-2-ylpyrazol-3-yl]benzonitrile
SMILESCC(C)n1nc(-c2ccc(C#N)cc2)c(C2CC(F)(F)C2)c1I
InChIInChI=1S/C17H16F2IN3/c1-10(2)23-16(20)14(13-7-17(18,19)8-13)15(22-23)12-5-3-11(9-21)4-6-12/h3-6,10,13H,7-8H2,1-2H3
InChIKeyJYDKWLLGKRUMOT-UHFFFAOYSA-N
MW427.24 g/mol
LogP5.12
Rot. Bonds3

About 4-[4-(3,3-difluorocyclobutyl)-5-iodo-1-propan-2-ylpyrazol-3-yl]benzonitrile

4-[4-(3,3-difluorocyclobutyl)-5-iodo-1-propan-2-ylpyrazol-3-yl]benzonitrile (PubChem CID 59504789) has the molecular formula C17H16F2IN3 and a molecular weight of 427.24 g/mol. Its IUPAC name is 4-[4-(3,3-difluorocyclobutyl)-5-iodo-1-propan-2-ylpyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3,3-difluorocyclobutyl)-5-iodo-1-propan-2-ylpyrazol-3-yl]benzonitrile
PubChem CID59504789
Molecular FormulaC17H16F2IN3
Molecular Weight427.24 g/mol
Exact Mass427.04
IUPAC Name4-[4-(3,3-difluorocyclobutyl)-5-iodo-1-propan-2-ylpyrazol-3-yl]benzonitrile
SMILESCC(C)n1nc(-c2ccc(C#N)cc2)c(C2CC(F)(F)C2)c1I
InChIInChI=1S/C17H16F2IN3/c1-10(2)23-16(20)14(13-7-17(18,19)8-13)15(22-23)12-5-3-11(9-21)4-6-12/h3-6,10,13H,7-8H2,1-2H3
InChIKeyJYDKWLLGKRUMOT-UHFFFAOYSA-N
XLogP5.12
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.24
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,3-difluorocyclobutyl)-5-iodo-1-propan-2-ylpyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[4-(3,3-difluorocyclobutyl)-5-iodo-1-propan-2-ylpyrazol-3-yl]benzonitrile (CID 59504789) is 4-[4-(3,3-difluorocyclobutyl)-5-iodo-1-propan-2-ylpyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-(3,3-difluorocyclobutyl)-5-iodo-1-propan-2-ylpyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[4-(3,3-difluorocyclobutyl)-5-iodo-1-propan-2-ylpyrazol-3-yl]benzonitrile is CC(C)n1nc(-c2ccc(C#N)cc2)c(C2CC(F)(F)C2)c1I.
What is the InChIKey of 4-[4-(3,3-difluorocyclobutyl)-5-iodo-1-propan-2-ylpyrazol-3-yl]benzonitrile?
The InChIKey is JYDKWLLGKRUMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2IN3/c1-10(2)23-16(20)14(13-7-17(18,19)8-13)15(22-23)12-5-3-11(9-21)4-6-12/h3-6,10,13H,7-8H2,1-2H3.
What are the key properties of 4-[4-(3,3-difluorocyclobutyl)-5-iodo-1-propan-2-ylpyrazol-3-yl]benzonitrile?
4-[4-(3,3-difluorocyclobutyl)-5-iodo-1-propan-2-ylpyrazol-3-yl]benzonitrile has a molecular weight of 427.24 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,3-difluorocyclobutyl)-5-iodo-1-propan-2-ylpyrazol-3-yl]benzonitrile is sourced from PubChem (CID 59504789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).