2-[4-(4-amino-2-cyanophenyl)pyrazol-1-yl]-N,N-dimethylacetamide

C14H15N5O — CID 171663223

IUPAC2-[4-(4-amino-2-cyanophenyl)pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1cc(-c2ccc(N)cc2C#N)cn1
InChIInChI=1S/C14H15N5O/c1-18(2)14(20)9-19-8-11(7-17-19)13-4-3-12(16)5-10(13)6-15/h3-5,7-8H,9,16H2,1-2H3
InChIKeyIFIQMIWRQTVAIE-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.09
Rot. Bonds3

About 2-[4-(4-amino-2-cyanophenyl)pyrazol-1-yl]-N,N-dimethylacetamide

2-[4-(4-amino-2-cyanophenyl)pyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 171663223) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-[4-(4-amino-2-cyanophenyl)pyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-(4-amino-2-cyanophenyl)pyrazol-1-yl]-N,N-dimethylacetamide
PubChem CID171663223
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name2-[4-(4-amino-2-cyanophenyl)pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1cc(-c2ccc(N)cc2C#N)cn1
InChIInChI=1S/C14H15N5O/c1-18(2)14(20)9-19-8-11(7-17-19)13-4-3-12(16)5-10(13)6-15/h3-5,7-8H,9,16H2,1-2H3
InChIKeyIFIQMIWRQTVAIE-UHFFFAOYSA-N
XLogP1.09
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-2-cyanophenyl)pyrazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-(4-amino-2-cyanophenyl)pyrazol-1-yl]-N,N-dimethylacetamide (CID 171663223) is 2-[4-(4-amino-2-cyanophenyl)pyrazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-(4-amino-2-cyanophenyl)pyrazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-(4-amino-2-cyanophenyl)pyrazol-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cn1cc(-c2ccc(N)cc2C#N)cn1.
What is the InChIKey of 2-[4-(4-amino-2-cyanophenyl)pyrazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is IFIQMIWRQTVAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-18(2)14(20)9-19-8-11(7-17-19)13-4-3-12(16)5-10(13)6-15/h3-5,7-8H,9,16H2,1-2H3.
What are the key properties of 2-[4-(4-amino-2-cyanophenyl)pyrazol-1-yl]-N,N-dimethylacetamide?
2-[4-(4-amino-2-cyanophenyl)pyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 269.31 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-2-cyanophenyl)pyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 171663223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).