5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1,3-dimethylpyrazole-4-carbonitrile

C13H10F2N4O2 — CID 63751463

IUPAC5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(Nc2ccc3c(c2)OC(F)(F)O3)c1C#N
InChIInChI=1S/C13H10F2N4O2/c1-7-9(6-16)12(19(2)18-7)17-8-3-4-10-11(5-8)21-13(14,15)20-10/h3-5,17H,1-2H3
InChIKeyLCHAADVHQSQWQA-UHFFFAOYSA-N
MW292.25 g/mol
LogP2.67
Rot. Bonds2

About 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1,3-dimethylpyrazole-4-carbonitrile

5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 63751463) has the molecular formula C13H10F2N4O2 and a molecular weight of 292.25 g/mol. Its IUPAC name is 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID63751463
Molecular FormulaC13H10F2N4O2
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC Name5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(Nc2ccc3c(c2)OC(F)(F)O3)c1C#N
InChIInChI=1S/C13H10F2N4O2/c1-7-9(6-16)12(19(2)18-7)17-8-3-4-10-11(5-8)21-13(14,15)20-10/h3-5,17H,1-2H3
InChIKeyLCHAADVHQSQWQA-UHFFFAOYSA-N
XLogP2.67
TPSA72.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-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-dimethylanilino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63752312
5-(4-bromo-3-fluoroanilino)-1,3-dimethylpyrazole-4-carbonitrile
CID 65435761
5-(3-bromo-5-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile
CID 107583648
5-amino-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-3-carbonitrile
CID 60922507
4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 80768905
5-(4-chloro-2-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile
CID 107635265
5-(2-chloro-4-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile
CID 107606716
5-(5-bromo-2-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile
CID 114260200
5-(2,5-dichloro-4-methylanilino)-1,3-dimethylpyrazole-4-carbonitrile
CID 104727203
3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylbenzene-1,3-diamine
CID 115980643
2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2,5-diamine
CID 62477042
5-(ethylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63757322

Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1,3-dimethylpyrazole-4-carbonitrile (CID 63751463) is 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(Nc2ccc3c(c2)OC(F)(F)O3)c1C#N.
What is the InChIKey of 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is LCHAADVHQSQWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N4O2/c1-7-9(6-16)12(19(2)18-7)17-8-3-4-10-11(5-8)21-13(14,15)20-10/h3-5,17H,1-2H3.
What are the key properties of 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 292.25 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 63751463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).