1-[4-(2,2-dicyanoethenylamino)phenyl]-N-propan-2-ylpyrazole-3-carboxamide

C17H16N6O — CID 168544078

IUPAC1-[4-(2,2-dicyanoethenylamino)phenyl]-N-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)NC(=O)c1ccn(-c2ccc(NC=C(C#N)C#N)cc2)n1
InChIInChI=1S/C17H16N6O/c1-12(2)21-17(24)16-7-8-23(22-16)15-5-3-14(4-6-15)20-11-13(9-18)10-19/h3-8,11-12,20H,1-2H3,(H,21,24)
InChIKeyYOTVNUWXFXTYQG-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.35
Rot. Bonds5

About 1-[4-(2,2-dicyanoethenylamino)phenyl]-N-propan-2-ylpyrazole-3-carboxamide

1-[4-(2,2-dicyanoethenylamino)phenyl]-N-propan-2-ylpyrazole-3-carboxamide (PubChem CID 168544078) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 1-[4-(2,2-dicyanoethenylamino)phenyl]-N-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(2,2-dicyanoethenylamino)phenyl]-N-propan-2-ylpyrazole-3-carboxamide
PubChem CID168544078
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name1-[4-(2,2-dicyanoethenylamino)phenyl]-N-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)NC(=O)c1ccn(-c2ccc(NC=C(C#N)C#N)cc2)n1
InChIInChI=1S/C17H16N6O/c1-12(2)21-17(24)16-7-8-23(22-16)15-5-3-14(4-6-15)20-11-13(9-18)10-19/h3-8,11-12,20H,1-2H3,(H,21,24)
InChIKeyYOTVNUWXFXTYQG-UHFFFAOYSA-N
XLogP2.35
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dicyanoethenylamino)phenyl]-N-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-(2,2-dicyanoethenylamino)phenyl]-N-propan-2-ylpyrazole-3-carboxamide (CID 168544078) is 1-[4-(2,2-dicyanoethenylamino)phenyl]-N-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-(2,2-dicyanoethenylamino)phenyl]-N-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-(2,2-dicyanoethenylamino)phenyl]-N-propan-2-ylpyrazole-3-carboxamide is CC(C)NC(=O)c1ccn(-c2ccc(NC=C(C#N)C#N)cc2)n1.
What is the InChIKey of 1-[4-(2,2-dicyanoethenylamino)phenyl]-N-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is YOTVNUWXFXTYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/c1-12(2)21-17(24)16-7-8-23(22-16)15-5-3-14(4-6-15)20-11-13(9-18)10-19/h3-8,11-12,20H,1-2H3,(H,21,24).
What are the key properties of 1-[4-(2,2-dicyanoethenylamino)phenyl]-N-propan-2-ylpyrazole-3-carboxamide?
1-[4-(2,2-dicyanoethenylamino)phenyl]-N-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 320.36 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dicyanoethenylamino)phenyl]-N-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 168544078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).