methyl 4-[(2,4-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate

C14H13F2N3O3 — CID 95748401

IUPACmethyl 4-[(2,4-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(C)c1NC(=O)c1ccc(F)cc1F
InChIInChI=1S/C14H13F2N3O3/c1-7-11(12(14(21)22-3)18-19(7)2)17-13(20)9-5-4-8(15)6-10(9)16/h4-6H,1-3H3,(H,17,20)
InChIKeyBXSGHFSLNBZNFF-UHFFFAOYSA-N
MW309.27 g/mol
LogP2.05
Rot. Bonds3

About methyl 4-[(2,4-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate

methyl 4-[(2,4-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate (PubChem CID 95748401) has the molecular formula C14H13F2N3O3 and a molecular weight of 309.27 g/mol. Its IUPAC name is methyl 4-[(2,4-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2,4-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate
PubChem CID95748401
Molecular FormulaC14H13F2N3O3
Molecular Weight309.27 g/mol
Exact Mass309.09
IUPAC Namemethyl 4-[(2,4-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(C)c1NC(=O)c1ccc(F)cc1F
InChIInChI=1S/C14H13F2N3O3/c1-7-11(12(14(21)22-3)18-19(7)2)17-13(20)9-5-4-8(15)6-10(9)16/h4-6H,1-3H3,(H,17,20)
InChIKeyBXSGHFSLNBZNFF-UHFFFAOYSA-N
XLogP2.05
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2-chloro-4,5-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate
CID 95748394
methyl 4-[[2-(4-fluorophenoxy)acetyl]amino]-1,5-dimethylpyrazole-3-carboxylate
CID 95748123
methyl 1,5-dimethyl-4-[(2-methylpyrazole-3-carbonyl)amino]pyrazole-3-carboxylate
CID 95748149
methyl 1,5-dimethyl-4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pyrazole-3-carboxylate
CID 95748248
methyl 4-[(4-cyanobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate
CID 95748376
N-(2,6-diethylphenyl)-2,4-difluorobenzamide
CID 2495338
methyl 1,5-dimethyl-4-[(5-methylthiadiazole-4-carbonyl)amino]pyrazole-3-carboxylate
CID 95748327
methyl 1,5-dimethyl-4-(propanoylamino)pyrazole-3-carboxylate
CID 95748425
methyl 3-[(2,4-difluorobenzoyl)amino]benzoate
CID 40652964
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,4-difluorobenzamide
CID 122357088
methyl 4-[[5-(cyclopropanecarbonylamino)-1-methylpyrazole-3-carbonyl]amino]-1,5-dimethylpyrazole-3-carboxylate
CID 95748286
methyl 1,4,5-trimethylpyrazole-3-carboxylate
CID 144787574

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,4-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[(2,4-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate (CID 95748401) is methyl 4-[(2,4-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[(2,4-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[(2,4-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate is COC(=O)c1nn(C)c(C)c1NC(=O)c1ccc(F)cc1F.
What is the InChIKey of methyl 4-[(2,4-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate?
The InChIKey is BXSGHFSLNBZNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O3/c1-7-11(12(14(21)22-3)18-19(7)2)17-13(20)9-5-4-8(15)6-10(9)16/h4-6H,1-3H3,(H,17,20).
What are the key properties of methyl 4-[(2,4-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate?
methyl 4-[(2,4-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate has a molecular weight of 309.27 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,4-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate is sourced from PubChem (CID 95748401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).