3-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]propanenitrile

C11H12N6 — CID 59564758

IUPAC3-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]propanenitrile
SMILESCc1[nH]ncc1-c1ccnc(NCCC#N)n1
InChIInChI=1S/C11H12N6/c1-8-9(7-15-17-8)10-3-6-14-11(16-10)13-5-2-4-12/h3,6-7H,2,5H2,1H3,(H,15,17)(H,13,14,16)
InChIKeyGXCDYRPUJCZTOF-UHFFFAOYSA-N
MW228.26 g/mol
LogP1.50
Rot. Bonds4

About 3-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]propanenitrile

3-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]propanenitrile (PubChem CID 59564758) has the molecular formula C11H12N6 and a molecular weight of 228.26 g/mol. Its IUPAC name is 3-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]propanenitrile
PubChem CID59564758
Molecular FormulaC11H12N6
Molecular Weight228.26 g/mol
Exact Mass228.11
IUPAC Name3-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]propanenitrile
SMILESCc1[nH]ncc1-c1ccnc(NCCC#N)n1
InChIInChI=1S/C11H12N6/c1-8-9(7-15-17-8)10-3-6-14-11(16-10)13-5-2-4-12/h3,6-7H,2,5H2,1H3,(H,15,17)(H,13,14,16)
InChIKeyGXCDYRPUJCZTOF-UHFFFAOYSA-N
XLogP1.50
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]propanenitrile?
The IUPAC name of 3-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]propanenitrile (CID 59564758) is 3-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]propanenitrile?
The canonical SMILES for 3-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]propanenitrile is Cc1[nH]ncc1-c1ccnc(NCCC#N)n1.
What is the InChIKey of 3-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]propanenitrile?
The InChIKey is GXCDYRPUJCZTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6/c1-8-9(7-15-17-8)10-3-6-14-11(16-10)13-5-2-4-12/h3,6-7H,2,5H2,1H3,(H,15,17)(H,13,14,16).
What are the key properties of 3-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]propanenitrile?
3-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]propanenitrile has a molecular weight of 228.26 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]propanenitrile is sourced from PubChem (CID 59564758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).