1-(difluoromethyl)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]pyrazole-3-carboxamide

C13H12F2N4O4 — CID 135636391

IUPAC1-(difluoromethyl)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1ccn(C(F)F)n1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C13H12F2N4O4/c1-6-5-9(20)10(12(22)23-6)7(2)16-17-11(21)8-3-4-19(18-8)13(14)15/h3-5,13,20H,1-2H3,(H,17,21)/b16-7+
InChIKeyXBGDAYYAHLJOQC-FRKPEAEDSA-N
MW326.26 g/mol
LogP1.40
Rot. Bonds4

About 1-(difluoromethyl)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]pyrazole-3-carboxamide

1-(difluoromethyl)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]pyrazole-3-carboxamide (PubChem CID 135636391) has the molecular formula C13H12F2N4O4 and a molecular weight of 326.26 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]pyrazole-3-carboxamide
PubChem CID135636391
Molecular FormulaC13H12F2N4O4
Molecular Weight326.26 g/mol
Exact Mass326.08
IUPAC Name1-(difluoromethyl)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1ccn(C(F)F)n1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C13H12F2N4O4/c1-6-5-9(20)10(12(22)23-6)7(2)16-17-11(21)8-3-4-19(18-8)13(14)15/h3-5,13,20H,1-2H3,(H,17,21)/b16-7+
InChIKeyXBGDAYYAHLJOQC-FRKPEAEDSA-N
XLogP1.40
TPSA109.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 51.40
H-Bond Donors ≤ 52
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 1-(difluoromethyl)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]pyrazole-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-(difluoromethyl)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]pyrazole-3-carboxamide (CID 135636391) is 1-(difluoromethyl)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(difluoromethyl)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-(difluoromethyl)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]pyrazole-3-carboxamide is C/C(=N\NC(=O)c1ccn(C(F)F)n1)c1c(O)cc(C)oc1=O.
What is the InChIKey of 1-(difluoromethyl)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]pyrazole-3-carboxamide?
The InChIKey is XBGDAYYAHLJOQC-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H12F2N4O4/c1-6-5-9(20)10(12(22)23-6)7(2)16-17-11(21)8-3-4-19(18-8)13(14)15/h3-5,13,20H,1-2H3,(H,17,21)/b16-7+.
What are the key properties of 1-(difluoromethyl)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]pyrazole-3-carboxamide?
1-(difluoromethyl)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]pyrazole-3-carboxamide has a molecular weight of 326.26 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 135636391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).