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

C11H18N4O2 — CID 106245870

IUPAC5-[(3-hydroxy-4-methoxybutyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCOCC(O)CCNc1c(C#N)c(C)nn1C
InChIInChI=1S/C11H18N4O2/c1-8-10(6-12)11(15(2)14-8)13-5-4-9(16)7-17-3/h9,13,16H,4-5,7H2,1-3H3
InChIKeyKCDIKAZWSZQFLM-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.41
Rot. Bonds6

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

5-[(3-hydroxy-4-methoxybutyl)amino]-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 106245870) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-[(3-hydroxy-4-methoxybutyl)amino]-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3-hydroxy-4-methoxybutyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID106245870
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name5-[(3-hydroxy-4-methoxybutyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCOCC(O)CCNc1c(C#N)c(C)nn1C
InChIInChI=1S/C11H18N4O2/c1-8-10(6-12)11(15(2)14-8)13-5-4-9(16)7-17-3/h9,13,16H,4-5,7H2,1-3H3
InChIKeyKCDIKAZWSZQFLM-UHFFFAOYSA-N
XLogP0.41
TPSA83.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxy-4-methoxybutyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(3-hydroxy-4-methoxybutyl)amino]-1,3-dimethylpyrazole-4-carbonitrile (CID 106245870) is 5-[(3-hydroxy-4-methoxybutyl)amino]-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(3-hydroxy-4-methoxybutyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(3-hydroxy-4-methoxybutyl)amino]-1,3-dimethylpyrazole-4-carbonitrile is COCC(O)CCNc1c(C#N)c(C)nn1C.
What is the InChIKey of 5-[(3-hydroxy-4-methoxybutyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is KCDIKAZWSZQFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-8-10(6-12)11(15(2)14-8)13-5-4-9(16)7-17-3/h9,13,16H,4-5,7H2,1-3H3.
What are the key properties of 5-[(3-hydroxy-4-methoxybutyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
5-[(3-hydroxy-4-methoxybutyl)amino]-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 238.29 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxy-4-methoxybutyl)amino]-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 106245870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).