5-amino-3-(cyanomethyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile

C13H11N5 — CID 2571112

IUPAC5-amino-3-(cyanomethyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile
SMILESCc1ccc(-n2nc(CC#N)c(C#N)c2N)cc1
InChIInChI=1S/C13H11N5/c1-9-2-4-10(5-3-9)18-13(16)11(8-15)12(17-18)6-7-14/h2-5H,6,16H2,1H3
InChIKeyYDNIIMASHHEFAE-UHFFFAOYSA-N
MW237.27 g/mol
LogP1.70
Rot. Bonds2

About 5-amino-3-(cyanomethyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile

5-amino-3-(cyanomethyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile (PubChem CID 2571112) has the molecular formula C13H11N5 and a molecular weight of 237.27 g/mol. Its IUPAC name is 5-amino-3-(cyanomethyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(cyanomethyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile
PubChem CID2571112
Molecular FormulaC13H11N5
Molecular Weight237.27 g/mol
Exact Mass237.10
IUPAC Name5-amino-3-(cyanomethyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile
SMILESCc1ccc(-n2nc(CC#N)c(C#N)c2N)cc1
InChIInChI=1S/C13H11N5/c1-9-2-4-10(5-3-9)18-13(16)11(8-15)12(17-18)6-7-14/h2-5H,6,16H2,1H3
InChIKeyYDNIIMASHHEFAE-UHFFFAOYSA-N
XLogP1.70
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(cyanomethyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(cyanomethyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile (CID 2571112) is 5-amino-3-(cyanomethyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(cyanomethyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(cyanomethyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile is Cc1ccc(-n2nc(CC#N)c(C#N)c2N)cc1.
What is the InChIKey of 5-amino-3-(cyanomethyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile?
The InChIKey is YDNIIMASHHEFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5/c1-9-2-4-10(5-3-9)18-13(16)11(8-15)12(17-18)6-7-14/h2-5H,6,16H2,1H3.
What are the key properties of 5-amino-3-(cyanomethyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile?
5-amino-3-(cyanomethyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile has a molecular weight of 237.27 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(cyanomethyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 2571112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).