methyl 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate

C8H6F5N3O4 — CID 88937818

IUPACmethyl 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])c(C(F)(F)C(F)(F)F)nn1C
InChIInChI=1S/C8H6F5N3O4/c1-15-4(6(17)20-2)3(16(18)19)5(14-15)7(9,10)8(11,12)13/h1-2H3
InChIKeyJWIBANNWCGXZQQ-UHFFFAOYSA-N
MW303.14 g/mol
LogP1.77
Rot. Bonds3

About methyl 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate

methyl 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate (PubChem CID 88937818) has the molecular formula C8H6F5N3O4 and a molecular weight of 303.14 g/mol. Its IUPAC name is methyl 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate
PubChem CID88937818
Molecular FormulaC8H6F5N3O4
Molecular Weight303.14 g/mol
Exact Mass303.03
IUPAC Namemethyl 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])c(C(F)(F)C(F)(F)F)nn1C
InChIInChI=1S/C8H6F5N3O4/c1-15-4(6(17)20-2)3(16(18)19)5(14-15)7(9,10)8(11,12)13/h1-2H3
InChIKeyJWIBANNWCGXZQQ-UHFFFAOYSA-N
XLogP1.77
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 1,3-dimethyl-4-nitro-1H-pyrazole-5-carboxylate
CID 2743727
1-Methyl-4-nitro-3-propyl-1H-pyrazole-5-carboxylic acid
CID 2754500
Ethyl 2-methyl-4-nitro-5-propylpyrazole-3-carboxylate
CID 1381944
2-[2-(2,2-Difluoroethoxy)ethyl]-5-methoxycarbonyl-4-nitropyrazole-3-carboxylic acid
CID 57799178
5-Methoxycarbonyl-4-nitro-2-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazole-3-carboxylic acid
CID 57799190
Methyl 5-carbamoyl-4-nitro-1-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazole-3-carboxylate
CID 57799248
Methyl 5-carbamoyl-1-[2-(2,2-difluoroethoxy)ethyl]-4-nitropyrazole-3-carboxylate
CID 57799255
5-Methoxycarbonyl-4-nitro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylic acid
CID 58935506
Methyl 5-carbamoyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate
CID 58935634
3-Methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxylic acid
CID 66657296
5-Methoxycarbonyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylic acid
CID 66657453
[5-Carbamoyl-3-methoxycarbonyl-1-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazol-4-yl]-methoxy-oxoazanium
CID 88276190

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate (CID 88937818) is methyl 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate is COC(=O)c1c([N+](=O)[O-])c(C(F)(F)C(F)(F)F)nn1C.
What is the InChIKey of methyl 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate?
The InChIKey is JWIBANNWCGXZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F5N3O4/c1-15-4(6(17)20-2)3(16(18)19)5(14-15)7(9,10)8(11,12)13/h1-2H3.
What are the key properties of methyl 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate?
methyl 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate has a molecular weight of 303.14 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 88937818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).