5-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile

C10H16N4O — CID 65036129

IUPAC5-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCC(C)CO)c1C#N
InChIInChI=1S/C10H16N4O/c1-7(6-15)5-12-10-9(4-11)8(2)13-14(10)3/h7,12,15H,5-6H2,1-3H3
InChIKeyOHEXDJOHOCTIIY-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.64
Rot. Bonds4

About 5-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile

5-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 65036129) has the molecular formula C10H16N4O and a molecular weight of 208.26 g/mol. Its IUPAC name is 5-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID65036129
Molecular FormulaC10H16N4O
Molecular Weight208.26 g/mol
Exact Mass208.13
IUPAC Name5-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCC(C)CO)c1C#N
InChIInChI=1S/C10H16N4O/c1-7(6-15)5-12-10-9(4-11)8(2)13-14(10)3/h7,12,15H,5-6H2,1-3H3
InChIKeyOHEXDJOHOCTIIY-UHFFFAOYSA-N
XLogP0.64
TPSA73.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile (CID 65036129) is 5-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(NCC(C)CO)c1C#N.
What is the InChIKey of 5-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is OHEXDJOHOCTIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O/c1-7(6-15)5-12-10-9(4-11)8(2)13-14(10)3/h7,12,15H,5-6H2,1-3H3.
What are the key properties of 5-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
5-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 208.26 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 65036129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).