3-[4-[(5-iodopyrimidin-2-yl)amino]pyrazol-1-yl]propanenitrile

C10H9IN6 — CID 154640529

IUPAC3-[4-[(5-iodopyrimidin-2-yl)amino]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(Nc2ncc(I)cn2)cn1
InChIInChI=1S/C10H9IN6/c11-8-4-13-10(14-5-8)16-9-6-15-17(7-9)3-1-2-12/h4-7H,1,3H2,(H,13,14,16)
InChIKeyWIXAUVZJTSQOAW-UHFFFAOYSA-N
MW340.13 g/mol
LogP1.93
Rot. Bonds4

About 3-[4-[(5-iodopyrimidin-2-yl)amino]pyrazol-1-yl]propanenitrile

3-[4-[(5-iodopyrimidin-2-yl)amino]pyrazol-1-yl]propanenitrile (PubChem CID 154640529) has the molecular formula C10H9IN6 and a molecular weight of 340.13 g/mol. Its IUPAC name is 3-[4-[(5-iodopyrimidin-2-yl)amino]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(5-iodopyrimidin-2-yl)amino]pyrazol-1-yl]propanenitrile
PubChem CID154640529
Molecular FormulaC10H9IN6
Molecular Weight340.13 g/mol
Exact Mass339.99
IUPAC Name3-[4-[(5-iodopyrimidin-2-yl)amino]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(Nc2ncc(I)cn2)cn1
InChIInChI=1S/C10H9IN6/c11-8-4-13-10(14-5-8)16-9-6-15-17(7-9)3-1-2-12/h4-7H,1,3H2,(H,13,14,16)
InChIKeyWIXAUVZJTSQOAW-UHFFFAOYSA-N
XLogP1.93
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.13
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5-iodopyrimidin-2-yl)amino]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(5-iodopyrimidin-2-yl)amino]pyrazol-1-yl]propanenitrile (CID 154640529) is 3-[4-[(5-iodopyrimidin-2-yl)amino]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(5-iodopyrimidin-2-yl)amino]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(5-iodopyrimidin-2-yl)amino]pyrazol-1-yl]propanenitrile is N#CCCn1cc(Nc2ncc(I)cn2)cn1.
What is the InChIKey of 3-[4-[(5-iodopyrimidin-2-yl)amino]pyrazol-1-yl]propanenitrile?
The InChIKey is WIXAUVZJTSQOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN6/c11-8-4-13-10(14-5-8)16-9-6-15-17(7-9)3-1-2-12/h4-7H,1,3H2,(H,13,14,16).
What are the key properties of 3-[4-[(5-iodopyrimidin-2-yl)amino]pyrazol-1-yl]propanenitrile?
3-[4-[(5-iodopyrimidin-2-yl)amino]pyrazol-1-yl]propanenitrile has a molecular weight of 340.13 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-iodopyrimidin-2-yl)amino]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 154640529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).