ethyl 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylate

C20H25F4N3O3 — CID 146285897

IUPACethyl 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c(-c2cnc(CC(C)(C)C(F)F)cc2OC(F)F)c1C
InChIInChI=1S/C20H25F4N3O3/c1-6-27-16(11(3)15(26-27)17(28)29-7-2)13-10-25-12(8-14(13)30-19(23)24)9-20(4,5)18(21)22/h8,10,18-19H,6-7,9H2,1-5H3
InChIKeyYQDCUCIGYZGKCQ-UHFFFAOYSA-N
MW431.43 g/mol
LogP4.89
Rot. Bonds9

About ethyl 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylate

ethyl 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylate (PubChem CID 146285897) has the molecular formula C20H25F4N3O3 and a molecular weight of 431.43 g/mol. Its IUPAC name is ethyl 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylate
PubChem CID146285897
Molecular FormulaC20H25F4N3O3
Molecular Weight431.43 g/mol
Exact Mass431.18
IUPAC Nameethyl 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c(-c2cnc(CC(C)(C)C(F)F)cc2OC(F)F)c1C
InChIInChI=1S/C20H25F4N3O3/c1-6-27-16(11(3)15(26-27)17(28)29-7-2)13-10-25-12(8-14(13)30-19(23)24)9-20(4,5)18(21)22/h8,10,18-19H,6-7,9H2,1-5H3
InChIKeyYQDCUCIGYZGKCQ-UHFFFAOYSA-N
XLogP4.89
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylate with MolForge

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Related Compounds

5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-N-[[(1R,2R,4R)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethyl-4-methylpyrazole-3-carboxamide
CID 153296697
ethyl 4-chloro-5-[4-(difluoromethoxy)-6-(propylamino)-3-pyridinyl]-1-ethylpyrazole-3-carboxylate
CID 146286385
5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylic acid
CID 155797844
5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide
CID 153296764
5-[4-(difluoromethoxy)-6-(2,2-dimethylpropyl)-3-pyridinyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethyl-4-methylpyrazole-3-carboxamide
CID 158826043
5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146285933
4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
CID 146285876
4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
CID 146285878
ethyl 4-chloro-5-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-1-ethylpyrazole-3-carboxylate
CID 146285918
ethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate
CID 146285900
4-(difluoromethoxy)-5-(1-ethyl-4-methylpyrazol-5-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine
CID 153296749
carbon dioxide;5-(2,5-diethyl-4-methylpyrazol-3-yl)-4-(difluoromethoxy)-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]pyridine
CID 158092938

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylate (CID 146285897) is ethyl 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(CC)c(-c2cnc(CC(C)(C)C(F)F)cc2OC(F)F)c1C.
What is the InChIKey of ethyl 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylate?
The InChIKey is YQDCUCIGYZGKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F4N3O3/c1-6-27-16(11(3)15(26-27)17(28)29-7-2)13-10-25-12(8-14(13)30-19(23)24)9-20(4,5)18(21)22/h8,10,18-19H,6-7,9H2,1-5H3.
What are the key properties of ethyl 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylate?
ethyl 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylate has a molecular weight of 431.43 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylate is sourced from PubChem (CID 146285897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).