[[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'}

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Related Compounds

[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] benzoate
CID 174990293
3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide
CID 88925294
3-(difluoromethyl)-1-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 167378519
N-deuterio-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 175972125
N-[2-butoxy-2-(4-methylphenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 171661723
N-(2-carbamoylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 174988541
N'-(4-ethylbenzoyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 78901856
3-(difluoromethyl)-N-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 57466155
N-[4-[(dicyanomethylideneamino)oxymethyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 146322675
4-[(4-ethylbenzoyl)amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19410625
3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;2-(1,1,2,2-tetrafluoroethoxy)aniline
CID 162621656
3-(difluoromethyl)-1-methyl-N-(1-pyrimidin-5-ylethyl)pyrazole-4-carboxamide
CID 171682394

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).