5-[4-(dimethylamino)butylamino]-1,3-dimethylpyrazole-4-carbonitrile

C12H21N5 — CID 63758377

IUPAC5-[4-(dimethylamino)butylamino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCCCCN(C)C)c1C#N
InChIInChI=1S/C12H21N5/c1-10-11(9-13)12(17(4)15-10)14-7-5-6-8-16(2)3/h14H,5-8H2,1-4H3
InChIKeyGDRVXZGYBFNRDI-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.35
Rot. Bonds6

About 5-[4-(dimethylamino)butylamino]-1,3-dimethylpyrazole-4-carbonitrile

5-[4-(dimethylamino)butylamino]-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 63758377) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is 5-[4-(dimethylamino)butylamino]-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(dimethylamino)butylamino]-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID63758377
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC Name5-[4-(dimethylamino)butylamino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCCCCN(C)C)c1C#N
InChIInChI=1S/C12H21N5/c1-10-11(9-13)12(17(4)15-10)14-7-5-6-8-16(2)3/h14H,5-8H2,1-4H3
InChIKeyGDRVXZGYBFNRDI-UHFFFAOYSA-N
XLogP1.35
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(dimethylamino)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63757321
5-(4-hydroxybutylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 106842244
5-(3-methoxypropylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63757669
1,3-dimethyl-5-[2-(methylamino)ethylamino]pyrazole-4-carbonitrile
CID 63758903
4-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]butanoic acid
CID 63756962
5-(ethylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63757322
1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbonitrile
CID 63758017
3-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]propanoic acid
CID 63756960
2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]acetic acid
CID 63758168
1,3-dimethyl-5-(3-piperidin-4-yloxypropylamino)pyrazole-4-carbonitrile
CID 63870517
5-[(3-hydroxy-4-methoxybutyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
CID 106245870
3-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-N-propylpropanamide
CID 55243652

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)butylamino]-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-[4-(dimethylamino)butylamino]-1,3-dimethylpyrazole-4-carbonitrile (CID 63758377) is 5-[4-(dimethylamino)butylamino]-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(dimethylamino)butylamino]-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[4-(dimethylamino)butylamino]-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(NCCCCN(C)C)c1C#N.
What is the InChIKey of 5-[4-(dimethylamino)butylamino]-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is GDRVXZGYBFNRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5/c1-10-11(9-13)12(17(4)15-10)14-7-5-6-8-16(2)3/h14H,5-8H2,1-4H3.
What are the key properties of 5-[4-(dimethylamino)butylamino]-1,3-dimethylpyrazole-4-carbonitrile?
5-[4-(dimethylamino)butylamino]-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 235.33 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)butylamino]-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 63758377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).