ethyl 3-(1,1-difluoroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxylate

C10H9F7N2O2 — CID 151233911

IUPACethyl 3-(1,1-difluoroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(C)(F)F)n[nH]c1C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F7N2O2/c1-3-21-7(20)4-5(8(2,11)12)18-19-6(4)9(13,14)10(15,16)17/h3H2,1-2H3,(H,18,19)
InChIKeyNOWJDRLDVDXGBH-UHFFFAOYSA-N
MW322.18 g/mol
LogP3.35
Rot. Bonds4

About ethyl 3-(1,1-difluoroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxylate

ethyl 3-(1,1-difluoroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxylate (PubChem CID 151233911) has the molecular formula C10H9F7N2O2 and a molecular weight of 322.18 g/mol. Its IUPAC name is ethyl 3-(1,1-difluoroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,1-difluoroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxylate
PubChem CID151233911
Molecular FormulaC10H9F7N2O2
Molecular Weight322.18 g/mol
Exact Mass322.06
IUPAC Nameethyl 3-(1,1-difluoroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(C)(F)F)n[nH]c1C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F7N2O2/c1-3-21-7(20)4-5(8(2,11)12)18-19-6(4)9(13,14)10(15,16)17/h3H2,1-2H3,(H,18,19)
InChIKeyNOWJDRLDVDXGBH-UHFFFAOYSA-N
XLogP3.35
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 215436
Ethyl 3-methyl-5-(nonafluorobutyl)-1H-pyrazole-4-carboxylate
CID 658697
ethyl 3-cyclopentyl-5-propyl-1H-pyrazole-4-carboxylate
CID 172435055
ethyl 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 69129338
Ethyl 3-acetyl-5-methyl-1H-pyrazole-4-carboxylate
CID 12333114
Ethyl 3-amino-5-(perfluoroethyl)-1h-pyrazole-4-carboxylate
CID 176453019
methyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 46835606
5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 53430191
ethyl 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylate
CID 66583237
3-(difluoromethyl)-5-propyl-1H-pyrazole-4-carboxylic acid
CID 66583238
ethyl 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylate
CID 66583540
ethyl 5-(2,2-difluoroethyl)-1H-pyrazole-4-carboxylate
CID 66583807

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,1-difluoroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(1,1-difluoroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxylate (CID 151233911) is ethyl 3-(1,1-difluoroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(1,1-difluoroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(1,1-difluoroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(C(C)(F)F)n[nH]c1C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3-(1,1-difluoroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is NOWJDRLDVDXGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F7N2O2/c1-3-21-7(20)4-5(8(2,11)12)18-19-6(4)9(13,14)10(15,16)17/h3H2,1-2H3,(H,18,19).
What are the key properties of ethyl 3-(1,1-difluoroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxylate?
ethyl 3-(1,1-difluoroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 322.18 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,1-difluoroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 151233911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).