3-(1,3-dimethylpyrazole-4-carbonyl)-1-methylpyrazole-5-carbonitrile;ethane

C13H17N5O — CID 171529577

IUPAC3-(1,3-dimethylpyrazole-4-carbonyl)-1-methylpyrazole-5-carbonitrile;ethane
SMILESCC.Cc1nn(C)cc1C(=O)c1cc(C#N)n(C)n1
InChIInChI=1S/C11H11N5O.C2H6/c1-7-9(6-15(2)13-7)11(17)10-4-8(5-12)16(3)14-10;1-2/h4,6H,1-3H3;1-2H3
InChIKeyHPOLPIRFOCWGAN-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.59
Rot. Bonds2

About 3-(1,3-dimethylpyrazole-4-carbonyl)-1-methylpyrazole-5-carbonitrile;ethane

3-(1,3-dimethylpyrazole-4-carbonyl)-1-methylpyrazole-5-carbonitrile;ethane (PubChem CID 171529577) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazole-4-carbonyl)-1-methylpyrazole-5-carbonitrile;ethane.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazole-4-carbonyl)-1-methylpyrazole-5-carbonitrile;ethane
PubChem CID171529577
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name3-(1,3-dimethylpyrazole-4-carbonyl)-1-methylpyrazole-5-carbonitrile;ethane
SMILESCC.Cc1nn(C)cc1C(=O)c1cc(C#N)n(C)n1
InChIInChI=1S/C11H11N5O.C2H6/c1-7-9(6-15(2)13-7)11(17)10-4-8(5-12)16(3)14-10;1-2/h4,6H,1-3H3;1-2H3
InChIKeyHPOLPIRFOCWGAN-UHFFFAOYSA-N
XLogP1.59
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1,3-dimethylpyrazol-4-yl)-(2-methyltriazol-4-yl)methanone
CID 130603525
(3,5-dimethylphenyl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802657
1,3-dimethylpyrazole-4-carboxylic acid;ethane
CID 142969611
(1,3-dimethylpyrazol-4-yl)-(3-methyltriazol-4-yl)methanone
CID 102802910
(1,3-dimethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methanone
CID 102802735
methyl 1,3-dimethylpyrazole-4-carboxylate
CID 12654287
(3,4-dimethylphenyl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802720
5-(1,3-dimethylpyrazole-4-carbonyl)-2-methylthiophene-3-carbaldehyde
CID 82383434
(1,3-dimethylpyrazol-4-yl)-(5-methyl-3-pyridinyl)methanone
CID 102802866
N-(cyanomethyl)-N,1,3-trimethylpyrazole-4-carboxamide
CID 103662448
(3-aminophenyl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 57433379
(1,3-dimethylpyrazol-4-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 102802743

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazole-4-carbonyl)-1-methylpyrazole-5-carbonitrile;ethane?
The IUPAC name of 3-(1,3-dimethylpyrazole-4-carbonyl)-1-methylpyrazole-5-carbonitrile;ethane (CID 171529577) is 3-(1,3-dimethylpyrazole-4-carbonyl)-1-methylpyrazole-5-carbonitrile;ethane.
What is the SMILES notation for 3-(1,3-dimethylpyrazole-4-carbonyl)-1-methylpyrazole-5-carbonitrile;ethane?
The canonical SMILES for 3-(1,3-dimethylpyrazole-4-carbonyl)-1-methylpyrazole-5-carbonitrile;ethane is CC.Cc1nn(C)cc1C(=O)c1cc(C#N)n(C)n1.
What is the InChIKey of 3-(1,3-dimethylpyrazole-4-carbonyl)-1-methylpyrazole-5-carbonitrile;ethane?
The InChIKey is HPOLPIRFOCWGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O.C2H6/c1-7-9(6-15(2)13-7)11(17)10-4-8(5-12)16(3)14-10;1-2/h4,6H,1-3H3;1-2H3.
What are the key properties of 3-(1,3-dimethylpyrazole-4-carbonyl)-1-methylpyrazole-5-carbonitrile;ethane?
3-(1,3-dimethylpyrazole-4-carbonyl)-1-methylpyrazole-5-carbonitrile;ethane has a molecular weight of 259.31 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrazole-4-carbonyl)-1-methylpyrazole-5-carbonitrile;ethane is sourced from PubChem (CID 171529577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).