3-amino-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile

C12H12N4O — CID 114020791

IUPAC3-amino-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile
SMILESCCOc1ccc(-n2cc(C#N)c(N)n2)cc1
InChIInChI=1S/C12H12N4O/c1-2-17-11-5-3-10(4-6-11)16-8-9(7-13)12(14)15-16/h3-6,8H,2H2,1H3,(H2,14,15)
InChIKeyYZZUCCTYZKHNIK-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.72
Rot. Bonds3

About 3-amino-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile

3-amino-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile (PubChem CID 114020791) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-amino-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile
PubChem CID114020791
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name3-amino-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile
SMILESCCOc1ccc(-n2cc(C#N)c(N)n2)cc1
InChIInChI=1S/C12H12N4O/c1-2-17-11-5-3-10(4-6-11)16-8-9(7-13)12(14)15-16/h3-6,8H,2H2,1H3,(H2,14,15)
InChIKeyYZZUCCTYZKHNIK-UHFFFAOYSA-N
XLogP1.72
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethoxyphenyl)pyrazole-4-carbonitrile
CID 82284363
1-(4-ethoxyphenyl)-3-ethyl-1,2,4-triazole
CID 90935639
3-amino-1-(2-methylphenyl)pyrazole-4-carbonitrile
CID 79002314
[3-(4-ethoxyphenyl)imidazol-4-yl]methanamine
CID 114702711
ethyl 4-acetyl-1-(4-ethoxyphenyl)pyrazole-3-carboxylate
CID 28811414
2-[[1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile
CID 145432971
1-(4-ethoxyphenyl)-3-ethylpyrazole-4-carboxylic acid
CID 82301662
2-amino-3-(4-ethoxyphenyl)benzimidazole-5-carbonitrile
CID 104714758
5-chloro-1-(4-ethoxyphenyl)-3-ethylpyrazole-4-carbonitrile
CID 107958515
1-(4-ethoxyphenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid
CID 82133213
4-[4-bromo-1-(4-ethoxyphenyl)pyrazol-3-yl]pyridine
CID 175003872
2-chloro-5-(4-ethoxyphenyl)pyridine-3-carbonitrile
CID 72711592

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile (CID 114020791) is 3-amino-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile is CCOc1ccc(-n2cc(C#N)c(N)n2)cc1.
What is the InChIKey of 3-amino-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile?
The InChIKey is YZZUCCTYZKHNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-2-17-11-5-3-10(4-6-11)16-8-9(7-13)12(14)15-16/h3-6,8H,2H2,1H3,(H2,14,15).
What are the key properties of 3-amino-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile?
3-amino-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile has a molecular weight of 228.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 114020791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).