ethyl 1-(pyridine-4-carbonyl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate

C18H11F4N3O3 — CID 15499026

IUPACethyl 1-(pyridine-4-carbonyl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(=O)c2ccncc2)c1-c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C18H11F4N3O3/c1-2-28-18(27)11-8-24-25(17(26)9-3-5-23-6-4-9)16(11)10-7-12(19)14(21)15(22)13(10)20/h3-8H,2H2,1H3
InChIKeyIMFUCPNESXSKGC-UHFFFAOYSA-N
MW393.30 g/mol
LogP3.37
Rot. Bonds4

About ethyl 1-(pyridine-4-carbonyl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate

ethyl 1-(pyridine-4-carbonyl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate (PubChem CID 15499026) has the molecular formula C18H11F4N3O3 and a molecular weight of 393.30 g/mol. Its IUPAC name is ethyl 1-(pyridine-4-carbonyl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(pyridine-4-carbonyl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate
PubChem CID15499026
Molecular FormulaC18H11F4N3O3
Molecular Weight393.30 g/mol
Exact Mass393.07
IUPAC Nameethyl 1-(pyridine-4-carbonyl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(=O)c2ccncc2)c1-c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C18H11F4N3O3/c1-2-28-18(27)11-8-24-25(17(26)9-3-5-23-6-4-9)16(11)10-7-12(19)14(21)15(22)13(10)20/h3-8H,2H2,1H3
InChIKeyIMFUCPNESXSKGC-UHFFFAOYSA-N
XLogP3.37
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(pyridine-4-carbonyl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(pyridine-4-carbonyl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate (CID 15499026) is ethyl 1-(pyridine-4-carbonyl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(pyridine-4-carbonyl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(pyridine-4-carbonyl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(=O)c2ccncc2)c1-c1cc(F)c(F)c(F)c1F.
What is the InChIKey of ethyl 1-(pyridine-4-carbonyl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate?
The InChIKey is IMFUCPNESXSKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F4N3O3/c1-2-28-18(27)11-8-24-25(17(26)9-3-5-23-6-4-9)16(11)10-7-12(19)14(21)15(22)13(10)20/h3-8H,2H2,1H3.
What are the key properties of ethyl 1-(pyridine-4-carbonyl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate?
ethyl 1-(pyridine-4-carbonyl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate has a molecular weight of 393.30 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(pyridine-4-carbonyl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 15499026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).