ethyl 1-(4-cyanophenyl)-5-(difluoromethoxy)pyrazole-3-carboxylate

C14H11F2N3O3 — CID 139827630

IUPACethyl 1-(4-cyanophenyl)-5-(difluoromethoxy)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OC(F)F)n(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C14H11F2N3O3/c1-2-21-13(20)11-7-12(22-14(15)16)19(18-11)10-5-3-9(8-17)4-6-10/h3-7,14H,2H2,1H3
InChIKeyYXFJXYXMAYXUEX-UHFFFAOYSA-N
MW307.26 g/mol
LogP2.52
Rot. Bonds5

About ethyl 1-(4-cyanophenyl)-5-(difluoromethoxy)pyrazole-3-carboxylate

ethyl 1-(4-cyanophenyl)-5-(difluoromethoxy)pyrazole-3-carboxylate (PubChem CID 139827630) has the molecular formula C14H11F2N3O3 and a molecular weight of 307.26 g/mol. Its IUPAC name is ethyl 1-(4-cyanophenyl)-5-(difluoromethoxy)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-cyanophenyl)-5-(difluoromethoxy)pyrazole-3-carboxylate
PubChem CID139827630
Molecular FormulaC14H11F2N3O3
Molecular Weight307.26 g/mol
Exact Mass307.08
IUPAC Nameethyl 1-(4-cyanophenyl)-5-(difluoromethoxy)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OC(F)F)n(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C14H11F2N3O3/c1-2-21-13(20)11-7-12(22-14(15)16)19(18-11)10-5-3-9(8-17)4-6-10/h3-7,14H,2H2,1H3
InChIKeyYXFJXYXMAYXUEX-UHFFFAOYSA-N
XLogP2.52
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate
CID 129139557
ethyl 5-(4-cyanophenyl)-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylate;ethyl 5-(4-cyanophenyl)-1-(4-iodophenyl)pyrazole-3-carboxylate
CID 162257640
ethyl 5-(4-cyanophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate
CID 23143774
ethyl 5-fluoro-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 53429376
ethyl 5-chloro-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 139926661
ethyl 5-propan-2-yl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate
CID 22831913
methyl 1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 118142192
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid
CID 59001333
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-cyanophenyl)-5-(difluoromethoxy)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-cyanophenyl)-5-(difluoromethoxy)pyrazole-3-carboxylate (CID 139827630) is ethyl 1-(4-cyanophenyl)-5-(difluoromethoxy)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-cyanophenyl)-5-(difluoromethoxy)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-cyanophenyl)-5-(difluoromethoxy)pyrazole-3-carboxylate is CCOC(=O)c1cc(OC(F)F)n(-c2ccc(C#N)cc2)n1.
What is the InChIKey of ethyl 1-(4-cyanophenyl)-5-(difluoromethoxy)pyrazole-3-carboxylate?
The InChIKey is YXFJXYXMAYXUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O3/c1-2-21-13(20)11-7-12(22-14(15)16)19(18-11)10-5-3-9(8-17)4-6-10/h3-7,14H,2H2,1H3.
What are the key properties of ethyl 1-(4-cyanophenyl)-5-(difluoromethoxy)pyrazole-3-carboxylate?
ethyl 1-(4-cyanophenyl)-5-(difluoromethoxy)pyrazole-3-carboxylate has a molecular weight of 307.26 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-cyanophenyl)-5-(difluoromethoxy)pyrazole-3-carboxylate is sourced from PubChem (CID 139827630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).