2-(difluoromethyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide

C11H11F3N6O — CID 124842333

IUPAC2-(difluoromethyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide
SMILESCc1nn(C)c(F)c1/C=N\NC(=O)c1ccnn1C(F)F
InChIInChI=1S/C11H11F3N6O/c1-6-7(9(12)19(2)18-6)5-15-17-10(21)8-3-4-16-20(8)11(13)14/h3-5,11H,1-2H3,(H,17,21)/b15-5-
InChIKeyCAFUHGSYKKSKKJ-WCSRMQSCSA-N
MW300.24 g/mol
LogP1.22
Rot. Bonds4

About 2-(difluoromethyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide

2-(difluoromethyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 124842333) has the molecular formula C11H11F3N6O and a molecular weight of 300.24 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide
PubChem CID124842333
Molecular FormulaC11H11F3N6O
Molecular Weight300.24 g/mol
Exact Mass300.09
IUPAC Name2-(difluoromethyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide
SMILESCc1nn(C)c(F)c1/C=N\NC(=O)c1ccnn1C(F)F
InChIInChI=1S/C11H11F3N6O/c1-6-7(9(12)19(2)18-6)5-15-17-10(21)8-3-4-16-20(8)11(13)14/h3-5,11H,1-2H3,(H,17,21)/b15-5-
InChIKeyCAFUHGSYKKSKKJ-WCSRMQSCSA-N
XLogP1.22
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 2-(difluoromethyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide (CID 124842333) is 2-(difluoromethyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide is Cc1nn(C)c(F)c1/C=N\NC(=O)c1ccnn1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is CAFUHGSYKKSKKJ-WCSRMQSCSA-N. The full InChI is InChI=1S/C11H11F3N6O/c1-6-7(9(12)19(2)18-6)5-15-17-10(21)8-3-4-16-20(8)11(13)14/h3-5,11H,1-2H3,(H,17,21)/b15-5-.
What are the key properties of 2-(difluoromethyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide?
2-(difluoromethyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 300.24 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 124842333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).