[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] 4-ethylbenzoate

C15H15F2N3O3 — CID 174988628

IUPAC[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)ONC(=O)c2cn(C)nc2C(F)F)cc1
InChIInChI=1S/C15H15F2N3O3/c1-3-9-4-6-10(7-5-9)15(22)23-19-14(21)11-8-20(2)18-12(11)13(16)17/h4-8,13H,3H2,1-2H3,(H,19,21)
InChIKeyNYPZYTHJYBNVEN-UHFFFAOYSA-N
MW323.30 g/mol
LogP2.42
Rot. Bonds4

About [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] 4-ethylbenzoate

[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] 4-ethylbenzoate (PubChem CID 174988628) has the molecular formula C15H15F2N3O3 and a molecular weight of 323.30 g/mol. Its IUPAC name is [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] 4-ethylbenzoate.

Molecular Properties

Compound Name[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] 4-ethylbenzoate
PubChem CID174988628
Molecular FormulaC15H15F2N3O3
Molecular Weight323.30 g/mol
Exact Mass323.11
IUPAC Name[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)ONC(=O)c2cn(C)nc2C(F)F)cc1
InChIInChI=1S/C15H15F2N3O3/c1-3-9-4-6-10(7-5-9)15(22)23-19-14(21)11-8-20(2)18-12(11)13(16)17/h4-8,13H,3H2,1-2H3,(H,19,21)
InChIKeyNYPZYTHJYBNVEN-UHFFFAOYSA-N
XLogP2.42
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] 4-ethylbenzoate 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 [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] 4-ethylbenzoate?
The IUPAC name of [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] 4-ethylbenzoate (CID 174988628) is [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] 4-ethylbenzoate.
What is the SMILES notation for [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] 4-ethylbenzoate?
The canonical SMILES for [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] 4-ethylbenzoate is CCc1ccc(C(=O)ONC(=O)c2cn(C)nc2C(F)F)cc1.
What is the InChIKey of [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] 4-ethylbenzoate?
The InChIKey is NYPZYTHJYBNVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O3/c1-3-9-4-6-10(7-5-9)15(22)23-19-14(21)11-8-20(2)18-12(11)13(16)17/h4-8,13H,3H2,1-2H3,(H,19,21).
What are the key properties of [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] 4-ethylbenzoate?
[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] 4-ethylbenzoate has a molecular weight of 323.30 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] 4-ethylbenzoate is sourced from PubChem (CID 174988628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).