2-[(4-iodopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C10H8F3IN4 — CID 87847917

IUPAC2-[(4-iodopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cn1cc(I)cn1
InChIInChI=1S/C10H8F3IN4/c11-10(12,13)2-1-9(5-15,6-16)7-18-4-8(14)3-17-18/h3-4H,1-2,7H2
InChIKeyILBKSYDWNKZRBD-UHFFFAOYSA-N
MW368.10 g/mol
LogP2.86
Rot. Bonds4

About 2-[(4-iodopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[(4-iodopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 87847917) has the molecular formula C10H8F3IN4 and a molecular weight of 368.10 g/mol. Its IUPAC name is 2-[(4-iodopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(4-iodopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID87847917
Molecular FormulaC10H8F3IN4
Molecular Weight368.10 g/mol
Exact Mass367.97
IUPAC Name2-[(4-iodopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cn1cc(I)cn1
InChIInChI=1S/C10H8F3IN4/c11-10(12,13)2-1-9(5-15,6-16)7-18-4-8(14)3-17-18/h3-4H,1-2,7H2
InChIKeyILBKSYDWNKZRBD-UHFFFAOYSA-N
XLogP2.86
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.10
LogP ≤ 52.86
H-Bond Donors ≤ 50
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 2-[(4-iodopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(4-iodopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 87847917) is 2-[(4-iodopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(4-iodopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(4-iodopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is N#CC(C#N)(CCC(F)(F)F)Cn1cc(I)cn1.
What is the InChIKey of 2-[(4-iodopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is ILBKSYDWNKZRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3IN4/c11-10(12,13)2-1-9(5-15,6-16)7-18-4-8(14)3-17-18/h3-4H,1-2,7H2.
What are the key properties of 2-[(4-iodopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(4-iodopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 368.10 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodopyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 87847917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).