3-(4-cyanoanilino)-5-methyl-1H-pyrazole-4-carbonitrile

C12H9N5 — CID 10680597

IUPAC3-(4-cyanoanilino)-5-methyl-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]nc(Nc2ccc(C#N)cc2)c1C#N
InChIInChI=1S/C12H9N5/c1-8-11(7-14)12(17-16-8)15-10-4-2-9(6-13)3-5-10/h2-5H,1H3,(H2,15,16,17)
InChIKeyGPLXUOZCXJADAG-UHFFFAOYSA-N
MW223.24 g/mol
LogP2.21
Rot. Bonds2

About 3-(4-cyanoanilino)-5-methyl-1H-pyrazole-4-carbonitrile

3-(4-cyanoanilino)-5-methyl-1H-pyrazole-4-carbonitrile (PubChem CID 10680597) has the molecular formula C12H9N5 and a molecular weight of 223.24 g/mol. Its IUPAC name is 3-(4-cyanoanilino)-5-methyl-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(4-cyanoanilino)-5-methyl-1H-pyrazole-4-carbonitrile
PubChem CID10680597
Molecular FormulaC12H9N5
Molecular Weight223.24 g/mol
Exact Mass223.09
IUPAC Name3-(4-cyanoanilino)-5-methyl-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]nc(Nc2ccc(C#N)cc2)c1C#N
InChIInChI=1S/C12H9N5/c1-8-11(7-14)12(17-16-8)15-10-4-2-9(6-13)3-5-10/h2-5H,1H3,(H2,15,16,17)
InChIKeyGPLXUOZCXJADAG-UHFFFAOYSA-N
XLogP2.21
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanoanilino)-5-methyl-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-(4-cyanoanilino)-5-methyl-1H-pyrazole-4-carbonitrile (CID 10680597) is 3-(4-cyanoanilino)-5-methyl-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-(4-cyanoanilino)-5-methyl-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-(4-cyanoanilino)-5-methyl-1H-pyrazole-4-carbonitrile is Cc1[nH]nc(Nc2ccc(C#N)cc2)c1C#N.
What is the InChIKey of 3-(4-cyanoanilino)-5-methyl-1H-pyrazole-4-carbonitrile?
The InChIKey is GPLXUOZCXJADAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5/c1-8-11(7-14)12(17-16-8)15-10-4-2-9(6-13)3-5-10/h2-5H,1H3,(H2,15,16,17).
What are the key properties of 3-(4-cyanoanilino)-5-methyl-1H-pyrazole-4-carbonitrile?
3-(4-cyanoanilino)-5-methyl-1H-pyrazole-4-carbonitrile has a molecular weight of 223.24 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanoanilino)-5-methyl-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 10680597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).