ethyl 5-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate

C12H11F3N4O4 — CID 122223797

IUPACethyl 5-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1(c2ncccc2[N+](=O)[O-])CC(C(F)(F)F)N=N1
InChIInChI=1S/C12H11F3N4O4/c1-2-23-10(20)11(6-8(17-18-11)12(13,14)15)9-7(19(21)22)4-3-5-16-9/h3-5,8H,2,6H2,1H3
InChIKeyNFLWROMLINDCOW-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.54
Rot. Bonds4

About ethyl 5-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate

ethyl 5-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate (PubChem CID 122223797) has the molecular formula C12H11F3N4O4 and a molecular weight of 332.24 g/mol. Its IUPAC name is ethyl 5-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate
PubChem CID122223797
Molecular FormulaC12H11F3N4O4
Molecular Weight332.24 g/mol
Exact Mass332.07
IUPAC Nameethyl 5-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1(c2ncccc2[N+](=O)[O-])CC(C(F)(F)F)N=N1
InChIInChI=1S/C12H11F3N4O4/c1-2-23-10(20)11(6-8(17-18-11)12(13,14)15)9-7(19(21)22)4-3-5-16-9/h3-5,8H,2,6H2,1H3
InChIKeyNFLWROMLINDCOW-UHFFFAOYSA-N
XLogP2.54
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 5-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 5-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate (CID 122223797) is ethyl 5-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 5-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 5-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1(c2ncccc2[N+](=O)[O-])CC(C(F)(F)F)N=N1.
What is the InChIKey of ethyl 5-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is NFLWROMLINDCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O4/c1-2-23-10(20)11(6-8(17-18-11)12(13,14)15)9-7(19(21)22)4-3-5-16-9/h3-5,8H,2,6H2,1H3.
What are the key properties of ethyl 5-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate?
ethyl 5-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 332.24 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 122223797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).