1-(4-amino-2-cyanophenyl)-N,N-dimethylpyrazole-3-carboxamide

C13H13N5O — CID 64780550

IUPAC1-(4-amino-2-cyanophenyl)-N,N-dimethylpyrazole-3-carboxamide
SMILESCN(C)C(=O)c1ccn(-c2ccc(N)cc2C#N)n1
InChIInChI=1S/C13H13N5O/c1-17(2)13(19)11-5-6-18(16-11)12-4-3-10(15)7-9(12)8-14/h3-7H,15H2,1-2H3
InChIKeyKPYNJGDJKKGEGO-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.03
Rot. Bonds2

About 1-(4-amino-2-cyanophenyl)-N,N-dimethylpyrazole-3-carboxamide

1-(4-amino-2-cyanophenyl)-N,N-dimethylpyrazole-3-carboxamide (PubChem CID 64780550) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 1-(4-amino-2-cyanophenyl)-N,N-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-amino-2-cyanophenyl)-N,N-dimethylpyrazole-3-carboxamide
PubChem CID64780550
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name1-(4-amino-2-cyanophenyl)-N,N-dimethylpyrazole-3-carboxamide
SMILESCN(C)C(=O)c1ccn(-c2ccc(N)cc2C#N)n1
InChIInChI=1S/C13H13N5O/c1-17(2)13(19)11-5-6-18(16-11)12-4-3-10(15)7-9(12)8-14/h3-7H,15H2,1-2H3
InChIKeyKPYNJGDJKKGEGO-UHFFFAOYSA-N
XLogP1.03
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.03
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 1-(4-amino-2-cyanophenyl)-N,N-dimethylpyrazole-3-carboxamide?
The IUPAC name of 1-(4-amino-2-cyanophenyl)-N,N-dimethylpyrazole-3-carboxamide (CID 64780550) is 1-(4-amino-2-cyanophenyl)-N,N-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-amino-2-cyanophenyl)-N,N-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 1-(4-amino-2-cyanophenyl)-N,N-dimethylpyrazole-3-carboxamide is CN(C)C(=O)c1ccn(-c2ccc(N)cc2C#N)n1.
What is the InChIKey of 1-(4-amino-2-cyanophenyl)-N,N-dimethylpyrazole-3-carboxamide?
The InChIKey is KPYNJGDJKKGEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-17(2)13(19)11-5-6-18(16-11)12-4-3-10(15)7-9(12)8-14/h3-7H,15H2,1-2H3.
What are the key properties of 1-(4-amino-2-cyanophenyl)-N,N-dimethylpyrazole-3-carboxamide?
1-(4-amino-2-cyanophenyl)-N,N-dimethylpyrazole-3-carboxamide has a molecular weight of 255.28 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-cyanophenyl)-N,N-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 64780550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).