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

C22H17ClF7N3O2 — CID 118070139

IUPACethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-n2cc(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)cn2)cnc1Cl
InChIInChI=1S/C22H17ClF7N3O2/c1-4-35-19(34)16-7-15(9-31-18(16)23)33-10-13(8-32-33)17-11(2)5-14(6-12(17)3)20(24,21(25,26)27)22(28,29)30/h5-10H,4H2,1-3H3
InChIKeyUCUOPOGHTSCLEF-UHFFFAOYSA-N
MW523.84 g/mol
LogP6.67
Rot. Bonds5

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

ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate (PubChem CID 118070139) has the molecular formula C22H17ClF7N3O2 and a molecular weight of 523.84 g/mol. Its IUPAC name is ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate
PubChem CID118070139
Molecular FormulaC22H17ClF7N3O2
Molecular Weight523.84 g/mol
Exact Mass523.09
IUPAC Nameethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-n2cc(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)cn2)cnc1Cl
InChIInChI=1S/C22H17ClF7N3O2/c1-4-35-19(34)16-7-15(9-31-18(16)23)33-10-13(8-32-33)17-11(2)5-14(6-12(17)3)20(24,21(25,26)27)22(28,29)30/h5-10H,4H2,1-3H3
InChIKeyUCUOPOGHTSCLEF-UHFFFAOYSA-N
XLogP6.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.84
LogP ≤ 56.67
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-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate (CID 118070139) is ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cc(-n2cc(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)cn2)cnc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate?
The InChIKey is UCUOPOGHTSCLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF7N3O2/c1-4-35-19(34)16-7-15(9-31-18(16)23)33-10-13(8-32-33)17-11(2)5-14(6-12(17)3)20(24,21(25,26)27)22(28,29)30/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate?
ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate has a molecular weight of 523.84 g/mol, XLogP of 6.67, 5 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-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118070139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).