ethyl 1-(difluoromethyl)-4-(pyridine-3-carbonylamino)pyrazole-5-carboxylate

C13H12F2N4O3 — CID 171501623

IUPACethyl 1-(difluoromethyl)-4-(pyridine-3-carbonylamino)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccnc2)cnn1C(F)F
InChIInChI=1S/C13H12F2N4O3/c1-2-22-12(21)10-9(7-17-19(10)13(14)15)18-11(20)8-4-3-5-16-6-8/h3-7,13H,2H2,1H3,(H,18,20)
InChIKeyJXWMGQRVLQCQRT-UHFFFAOYSA-N
MW310.26 g/mol
LogP2.10
Rot. Bonds5

About ethyl 1-(difluoromethyl)-4-(pyridine-3-carbonylamino)pyrazole-5-carboxylate

ethyl 1-(difluoromethyl)-4-(pyridine-3-carbonylamino)pyrazole-5-carboxylate (PubChem CID 171501623) has the molecular formula C13H12F2N4O3 and a molecular weight of 310.26 g/mol. Its IUPAC name is ethyl 1-(difluoromethyl)-4-(pyridine-3-carbonylamino)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(difluoromethyl)-4-(pyridine-3-carbonylamino)pyrazole-5-carboxylate
PubChem CID171501623
Molecular FormulaC13H12F2N4O3
Molecular Weight310.26 g/mol
Exact Mass310.09
IUPAC Nameethyl 1-(difluoromethyl)-4-(pyridine-3-carbonylamino)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccnc2)cnn1C(F)F
InChIInChI=1S/C13H12F2N4O3/c1-2-22-12(21)10-9(7-17-19(10)13(14)15)18-11(20)8-4-3-5-16-6-8/h3-7,13H,2H2,1H3,(H,18,20)
InChIKeyJXWMGQRVLQCQRT-UHFFFAOYSA-N
XLogP2.10
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-[(3-pyridinylcarbonyl)amino]-2-pyridinecarboxylate
CID 901912
US9840501, Example 98
CID 118484928
US9840501, Example 92
CID 118485042
methyl 3-chloro-5-(1-(1-oxo-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)picolinate
CID 156601138
3-Pyridinecarboxylic acid, 5-fluoro-, 1H-pyrazol-3-ylmethyl ester
CID 211887
1H-Pyrazole-3-carboxylic acid, 5-methyl-, (5-fluoro-3-pyridinyl)methyl ester
CID 211901
1H-Pyrazole-3-carboxylic acid, (5-fluoro-3-pyridinyl)methyl ester
CID 211902
ethyl 4-amino-1-benzyl-1H-pyrazole-3-carboxylate
CID 71454704
1H-Pyrazole-3-carboxylic acid, 1-methyl-5-[[(2-pyridinylmethyl)amino]carbonyl]-, ethyl ester
CID 16762327
methyl 4-(1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)picolinate
CID 134609781
Methyl 3-formylpyrazolo[1,5-a]pyrazine-4-carboxylate
CID 155820270
Pyridin-3-Ylmethyl 5-Methyl-1h-Pyrazole-3-Carboxylate
CID 47348247

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(difluoromethyl)-4-(pyridine-3-carbonylamino)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(difluoromethyl)-4-(pyridine-3-carbonylamino)pyrazole-5-carboxylate (CID 171501623) is ethyl 1-(difluoromethyl)-4-(pyridine-3-carbonylamino)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(difluoromethyl)-4-(pyridine-3-carbonylamino)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(difluoromethyl)-4-(pyridine-3-carbonylamino)pyrazole-5-carboxylate is CCOC(=O)c1c(NC(=O)c2cccnc2)cnn1C(F)F.
What is the InChIKey of ethyl 1-(difluoromethyl)-4-(pyridine-3-carbonylamino)pyrazole-5-carboxylate?
The InChIKey is JXWMGQRVLQCQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O3/c1-2-22-12(21)10-9(7-17-19(10)13(14)15)18-11(20)8-4-3-5-16-6-8/h3-7,13H,2H2,1H3,(H,18,20).
What are the key properties of ethyl 1-(difluoromethyl)-4-(pyridine-3-carbonylamino)pyrazole-5-carboxylate?
ethyl 1-(difluoromethyl)-4-(pyridine-3-carbonylamino)pyrazole-5-carboxylate has a molecular weight of 310.26 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(difluoromethyl)-4-(pyridine-3-carbonylamino)pyrazole-5-carboxylate is sourced from PubChem (CID 171501623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).