N-[4-[(dicyanomethylideneamino)oxymethyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

C16H12F2N6O2 — CID 146322675

IUPACN-[4-[(dicyanomethylideneamino)oxymethyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(CON=C(C#N)C#N)cc2)c(C(F)F)n1
InChIInChI=1S/C16H12F2N6O2/c1-24-8-13(14(22-24)15(17)18)16(25)21-11-4-2-10(3-5-11)9-26-23-12(6-19)7-20/h2-5,8,15H,9H2,1H3,(H,21,25)
InChIKeyJYBPGIJXSDDWIT-UHFFFAOYSA-N
MW358.31 g/mol
LogP2.53
Rot. Bonds6

About N-[4-[(dicyanomethylideneamino)oxymethyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

N-[4-[(dicyanomethylideneamino)oxymethyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 146322675) has the molecular formula C16H12F2N6O2 and a molecular weight of 358.31 g/mol. Its IUPAC name is N-[4-[(dicyanomethylideneamino)oxymethyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(dicyanomethylideneamino)oxymethyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
PubChem CID146322675
Molecular FormulaC16H12F2N6O2
Molecular Weight358.31 g/mol
Exact Mass358.10
IUPAC NameN-[4-[(dicyanomethylideneamino)oxymethyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(CON=C(C#N)C#N)cc2)c(C(F)F)n1
InChIInChI=1S/C16H12F2N6O2/c1-24-8-13(14(22-24)15(17)18)16(25)21-11-4-2-10(3-5-11)9-26-23-12(6-19)7-20/h2-5,8,15H,9H2,1H3,(H,21,25)
InChIKeyJYBPGIJXSDDWIT-UHFFFAOYSA-N
XLogP2.53
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[(dicyanomethylideneamino)oxymethyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(4-cyanophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 118735004
3-(difluoromethyl)-1-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 167378519
3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide
CID 88925294
N-(2-carbamoylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 174988541
[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] 4-ethylbenzoate
CID 174988628
3-(difluoromethyl)-N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide
CID 118734996
3-(difluoromethyl)-1-methyl-N-(5-propan-2-yloxynaphthalen-1-yl)pyrazole-4-carboxamide
CID 162689526
N-(4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285306
N-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 118734992
N-[4-(hydroxymethyl)phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 103895193
3-(difluoromethyl)-1-methyl-N-[2-(4-methylpentan-2-yl)thiophen-3-yl]pyrazole-4-carboxamide
CID 59739533
[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] benzoate
CID 174990293

Frequently Asked Questions

What is the IUPAC name of N-[4-[(dicyanomethylideneamino)oxymethyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[4-[(dicyanomethylideneamino)oxymethyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (CID 146322675) is N-[4-[(dicyanomethylideneamino)oxymethyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[(dicyanomethylideneamino)oxymethyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-[(dicyanomethylideneamino)oxymethyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc(CON=C(C#N)C#N)cc2)c(C(F)F)n1.
What is the InChIKey of N-[4-[(dicyanomethylideneamino)oxymethyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is JYBPGIJXSDDWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N6O2/c1-24-8-13(14(22-24)15(17)18)16(25)21-11-4-2-10(3-5-11)9-26-23-12(6-19)7-20/h2-5,8,15H,9H2,1H3,(H,21,25).
What are the key properties of N-[4-[(dicyanomethylideneamino)oxymethyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
N-[4-[(dicyanomethylideneamino)oxymethyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 358.31 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(dicyanomethylideneamino)oxymethyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 146322675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).