1-ethyl-4-nitro-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide

C12H8F4N4O3 — CID 832063

IUPAC1-ethyl-4-nitro-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2c(F)c(F)cc(F)c2F)n1
InChIInChI=1S/C12H8F4N4O3/c1-2-19-4-7(20(22)23)10(18-19)12(21)17-11-8(15)5(13)3-6(14)9(11)16/h3-4H,2H2,1H3,(H,17,21)
InChIKeyGEROZZPSCIZJOF-UHFFFAOYSA-N
MW332.21 g/mol
LogP2.62
Rot. Bonds4

About 1-ethyl-4-nitro-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide

1-ethyl-4-nitro-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide (PubChem CID 832063) has the molecular formula C12H8F4N4O3 and a molecular weight of 332.21 g/mol. Its IUPAC name is 1-ethyl-4-nitro-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-nitro-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
PubChem CID832063
Molecular FormulaC12H8F4N4O3
Molecular Weight332.21 g/mol
Exact Mass332.05
IUPAC Name1-ethyl-4-nitro-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2c(F)c(F)cc(F)c2F)n1
InChIInChI=1S/C12H8F4N4O3/c1-2-19-4-7(20(22)23)10(18-19)12(21)17-11-8(15)5(13)3-6(14)9(11)16/h3-4H,2H2,1H3,(H,17,21)
InChIKeyGEROZZPSCIZJOF-UHFFFAOYSA-N
XLogP2.62
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-nitro-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-4-nitro-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide (CID 832063) is 1-ethyl-4-nitro-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-4-nitro-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-4-nitro-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)Nc2c(F)c(F)cc(F)c2F)n1.
What is the InChIKey of 1-ethyl-4-nitro-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide?
The InChIKey is GEROZZPSCIZJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N4O3/c1-2-19-4-7(20(22)23)10(18-19)12(21)17-11-8(15)5(13)3-6(14)9(11)16/h3-4H,2H2,1H3,(H,17,21).
What are the key properties of 1-ethyl-4-nitro-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide?
1-ethyl-4-nitro-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide has a molecular weight of 332.21 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-nitro-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 832063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).