ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate

C23H20ClF6N3O2 — CID 145178296

IUPACethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-n2cc(-c3c(C)cc(C(F)(C(C)(F)F)C(F)(F)F)cc3C)cn2)cnc1Cl
InChIInChI=1S/C23H20ClF6N3O2/c1-5-35-20(34)17-8-16(10-31-19(17)24)33-11-14(9-32-33)18-12(2)6-15(7-13(18)3)22(27,21(4,25)26)23(28,29)30/h6-11H,5H2,1-4H3
InChIKeyUDLUDZCUKILSOT-UHFFFAOYSA-N
MW519.87 g/mol
LogP6.76
Rot. Bonds6

About ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate

ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate (PubChem CID 145178296) has the molecular formula C23H20ClF6N3O2 and a molecular weight of 519.87 g/mol. Its IUPAC name is ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate
PubChem CID145178296
Molecular FormulaC23H20ClF6N3O2
Molecular Weight519.87 g/mol
Exact Mass519.11
IUPAC Nameethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-n2cc(-c3c(C)cc(C(F)(C(C)(F)F)C(F)(F)F)cc3C)cn2)cnc1Cl
InChIInChI=1S/C23H20ClF6N3O2/c1-5-35-20(34)17-8-16(10-31-19(17)24)33-11-14(9-32-33)18-12(2)6-15(7-13(18)3)22(27,21(4,25)26)23(28,29)30/h6-11H,5H2,1-4H3
InChIKeyUDLUDZCUKILSOT-UHFFFAOYSA-N
XLogP6.76
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.87
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate (CID 145178296) is ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cc(-n2cc(-c3c(C)cc(C(F)(C(C)(F)F)C(F)(F)F)cc3C)cn2)cnc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate?
The InChIKey is UDLUDZCUKILSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF6N3O2/c1-5-35-20(34)17-8-16(10-31-19(17)24)33-11-14(9-32-33)18-12(2)6-15(7-13(18)3)22(27,21(4,25)26)23(28,29)30/h6-11H,5H2,1-4H3.
What are the key properties of ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate?
ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate has a molecular weight of 519.87 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 145178296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).