ethyl 5-(difluoromethyl)-1-[[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]pyrazole-4-carboxylate

C19H24F3N3O2 — CID 56575906

IUPACethyl 5-(difluoromethyl)-1-[[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CNC(c2ccc(F)cc2)C(C)(C)C)c1C(F)F
InChIInChI=1S/C19H24F3N3O2/c1-5-27-18(26)14-10-24-25(15(14)17(21)22)11-23-16(19(2,3)4)12-6-8-13(20)9-7-12/h6-10,16-17,23H,5,11H2,1-4H3
InChIKeyUWBUHYZKAHGNEN-UHFFFAOYSA-N
MW383.41 g/mol
LogP4.47
Rot. Bonds7

About ethyl 5-(difluoromethyl)-1-[[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]pyrazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-[[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]pyrazole-4-carboxylate (PubChem CID 56575906) has the molecular formula C19H24F3N3O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-[[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-[[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]pyrazole-4-carboxylate
PubChem CID56575906
Molecular FormulaC19H24F3N3O2
Molecular Weight383.41 g/mol
Exact Mass383.18
IUPAC Nameethyl 5-(difluoromethyl)-1-[[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CNC(c2ccc(F)cc2)C(C)(C)C)c1C(F)F
InChIInChI=1S/C19H24F3N3O2/c1-5-27-18(26)14-10-24-25(15(14)17(21)22)11-23-16(19(2,3)4)12-6-8-13(20)9-7-12/h6-10,16-17,23H,5,11H2,1-4H3
InChIKeyUWBUHYZKAHGNEN-UHFFFAOYSA-N
XLogP4.47
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 5-amino-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate
CID 121305827
ethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-[[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-[[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]pyrazole-4-carboxylate (CID 56575906) is ethyl 5-(difluoromethyl)-1-[[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-[[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-[[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CNC(c2ccc(F)cc2)C(C)(C)C)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-[[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]pyrazole-4-carboxylate?
The InChIKey is UWBUHYZKAHGNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O2/c1-5-27-18(26)14-10-24-25(15(14)17(21)22)11-23-16(19(2,3)4)12-6-8-13(20)9-7-12/h6-10,16-17,23H,5,11H2,1-4H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-[[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]pyrazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-[[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]pyrazole-4-carboxylate has a molecular weight of 383.41 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-[[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 56575906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).