5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile

C11H16N4O2 — CID 63757163

IUPAC5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCC2COCCO2)c1C#N
InChIInChI=1S/C11H16N4O2/c1-8-10(5-12)11(15(2)14-8)13-6-9-7-16-3-4-17-9/h9,13H,3-4,6-7H2,1-2H3
InChIKeyAVOQNIHBSIYOEA-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.43
Rot. Bonds3

About 5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile

5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 63757163) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID63757163
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCC2COCCO2)c1C#N
InChIInChI=1S/C11H16N4O2/c1-8-10(5-12)11(15(2)14-8)13-6-9-7-16-3-4-17-9/h9,13H,3-4,6-7H2,1-2H3
InChIKeyAVOQNIHBSIYOEA-UHFFFAOYSA-N
XLogP0.43
TPSA72.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 79071193
5-(ethylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63757322
5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63757854
1,3-dimethyl-5-[(1-methylpiperidin-3-yl)methylamino]pyrazole-4-carbonitrile
CID 63757336
5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63757160
1,3-dimethyl-5-[2-(methylamino)ethylamino]pyrazole-4-carbonitrile
CID 63758903
5-(furan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63756975
2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]acetic acid
CID 63758168
5-[2-(dimethylamino)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63757321
1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 119151607
5-(4-hydroxybutylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 106842244
N-(1,4-dioxan-2-ylmethyl)-1,4-dimethylimidazol-2-amine
CID 106563560

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile (CID 63757163) is 5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(NCC2COCCO2)c1C#N.
What is the InChIKey of 5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is AVOQNIHBSIYOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-8-10(5-12)11(15(2)14-8)13-6-9-7-16-3-4-17-9/h9,13H,3-4,6-7H2,1-2H3.
What are the key properties of 5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile?
5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 236.27 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 63757163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).