5-[(4,5-dicyanoimidazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid

C11H8N6O2 — CID 116630421

IUPAC5-[(4,5-dicyanoimidazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1Cn1cnc(C#N)c1C#N
InChIInChI=1S/C11H8N6O2/c1-16-10(7(4-15-16)11(18)19)5-17-6-14-8(2-12)9(17)3-13/h4,6H,5H2,1H3,(H,18,19)
InChIKeyQVGPKUUZXAHTOQ-UHFFFAOYSA-N
MW256.23 g/mol
LogP0.11
Rot. Bonds3

About 5-[(4,5-dicyanoimidazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(4,5-dicyanoimidazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116630421) has the molecular formula C11H8N6O2 and a molecular weight of 256.23 g/mol. Its IUPAC name is 5-[(4,5-dicyanoimidazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4,5-dicyanoimidazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116630421
Molecular FormulaC11H8N6O2
Molecular Weight256.23 g/mol
Exact Mass256.07
IUPAC Name5-[(4,5-dicyanoimidazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1Cn1cnc(C#N)c1C#N
InChIInChI=1S/C11H8N6O2/c1-16-10(7(4-15-16)11(18)19)5-17-6-14-8(2-12)9(17)3-13/h4,6H,5H2,1H3,(H,18,19)
InChIKeyQVGPKUUZXAHTOQ-UHFFFAOYSA-N
XLogP0.11
TPSA120.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(4,5-dicyanoimidazol-1-yl)methyl]pyridine-3-carboxylic acid
CID 112594979
5-[(4,5-dicyanoimidazol-1-yl)methyl]furan-3-carboxylic acid
CID 112595005
1-(3-oxobutyl)imidazole-4,5-dicarbonitrile
CID 112595254
5-(4,5-dicyanoimidazol-1-yl)pentanoic acid
CID 112595008
1-(2-chloroethyl)imidazole-4,5-dicarbonitrile
CID 112595041
3-[(4,5-dicyanoimidazol-1-yl)methyl]benzoic acid
CID 112595010
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
1-nonylimidazole-4,5-dicarbonitrile
CID 112595489
1-methyl-5-[(4-methylpyrazol-1-yl)methyl]pyrazole-4-carboxylic acid
CID 116630240
5-[(3-methoxycarbonyl-1,2,4-triazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630404
4-(4,5-dicyanoimidazol-1-yl)-N,N-dimethylbutanamide
CID 112595697

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dicyanoimidazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(4,5-dicyanoimidazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid (CID 116630421) is 5-[(4,5-dicyanoimidazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4,5-dicyanoimidazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(4,5-dicyanoimidazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1Cn1cnc(C#N)c1C#N.
What is the InChIKey of 5-[(4,5-dicyanoimidazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is QVGPKUUZXAHTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O2/c1-16-10(7(4-15-16)11(18)19)5-17-6-14-8(2-12)9(17)3-13/h4,6H,5H2,1H3,(H,18,19).
What are the key properties of 5-[(4,5-dicyanoimidazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(4,5-dicyanoimidazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 256.23 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dicyanoimidazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116630421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).