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

C13H11F2N3O3 — CID 174990293

IUPAC[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] benzoate
SMILESCn1cc(C(=O)NOC(=O)c2ccccc2)c(C(F)F)n1
InChIInChI=1S/C13H11F2N3O3/c1-18-7-9(10(16-18)11(14)15)12(19)17-21-13(20)8-5-3-2-4-6-8/h2-7,11H,1H3,(H,17,19)
InChIKeyQYPBDIQTVMKOPL-UHFFFAOYSA-N
MW295.25 g/mol
LogP1.86
Rot. Bonds3

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

[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] benzoate (PubChem CID 174990293) has the molecular formula C13H11F2N3O3 and a molecular weight of 295.25 g/mol. Its IUPAC name is [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] benzoate.

Molecular Properties

Compound Name[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] benzoate
PubChem CID174990293
Molecular FormulaC13H11F2N3O3
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] benzoate
SMILESCn1cc(C(=O)NOC(=O)c2ccccc2)c(C(F)F)n1
InChIInChI=1S/C13H11F2N3O3/c1-18-7-9(10(16-18)11(14)15)12(19)17-21-13(20)8-5-3-2-4-6-8/h2-7,11H,1H3,(H,17,19)
InChIKeyQYPBDIQTVMKOPL-UHFFFAOYSA-N
XLogP1.86
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.86
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] 4-ethylbenzoate
CID 174988628
3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide
CID 88925294
3-(difluoromethyl)-1-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 167378519
N-(2-carbamoylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 174988541
3-(difluoromethyl)-1-methyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 154582530
[[4-(benzoyloxycarbamoyl)furan-3-carbonyl]amino] benzoate
CID 569419
3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;2-(1,1,2,2-tetrafluoroethoxy)aniline
CID 162621656
3-(difluoromethyl)-N-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 57466155
3-(difluoromethyl)-N-[2-[2-(fluoromethyl)phenyl]phenyl]-1-methylpyrazole-4-carboxamide
CID 68910253
N-[(2-chlorophenyl)carbamoyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 141486754
3-(difluoromethyl)-N-[2-(4-iodophenyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 66920609
3-(difluoromethyl)-1-methyl-N-[[2-(trifluoromethoxy)phenyl]carbamoyl]pyrazole-4-carboxamide
CID 141486765

Frequently Asked Questions

What is the IUPAC name of [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] benzoate?
The IUPAC name of [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] benzoate (CID 174990293) is [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] benzoate.
What is the SMILES notation for [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] benzoate?
The canonical SMILES for [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] benzoate is Cn1cc(C(=O)NOC(=O)c2ccccc2)c(C(F)F)n1.
What is the InChIKey of [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] benzoate?
The InChIKey is QYPBDIQTVMKOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O3/c1-18-7-9(10(16-18)11(14)15)12(19)17-21-13(20)8-5-3-2-4-6-8/h2-7,11H,1H3,(H,17,19).
What are the key properties of [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] benzoate?
[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] benzoate has a molecular weight of 295.25 g/mol, XLogP of 1.86, 3 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] benzoate is sourced from PubChem (CID 174990293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).