2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine

C14H15ClF3N3O — CID 58157408

IUPAC2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine
SMILESCC(C)(C)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C14H15ClF3N3O/c1-13(2,3)10-7-11(22-8-14(16,17)18)20-21(10)12-9(15)5-4-6-19-12/h4-7H,8H2,1-3H3
InChIKeyFUPHXFMMWPLMSR-UHFFFAOYSA-N
MW333.74 g/mol
LogP4.16
Rot. Bonds3

About 2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine

2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine (PubChem CID 58157408) has the molecular formula C14H15ClF3N3O and a molecular weight of 333.74 g/mol. Its IUPAC name is 2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine.

Molecular Properties

Compound Name2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine
PubChem CID58157408
Molecular FormulaC14H15ClF3N3O
Molecular Weight333.74 g/mol
Exact Mass333.09
IUPAC Name2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine
SMILESCC(C)(C)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C14H15ClF3N3O/c1-13(2,3)10-7-11(22-8-14(16,17)18)20-21(10)12-9(15)5-4-6-19-12/h4-7H,8H2,1-3H3
InChIKeyFUPHXFMMWPLMSR-UHFFFAOYSA-N
XLogP4.16
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
CID 21113385
1-[5-tert-butyl-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-2,2,2-trifluoroethanone
CID 70791411
3-bromo-2-[5-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]pyridine
CID 71146087
methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-3-methylbenzoate
CID 71467413
N-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 139400973
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 11613439
N-[4-chloro-2-methyl-6-(2-methylpropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 71467304
N-[4-bromo-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 71812878
1-(3-chloro-2-pyridinyl)-3-ethoxypyrazole-5-carboxylic acid
CID 90391350
[2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-methylcarbamic acid
CID 122526089
3-(2-bromoethoxy)-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl chloride
CID 141357210
1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl chloride
CID 18446928

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine?
The IUPAC name of 2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine (CID 58157408) is 2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine.
What is the SMILES notation for 2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine?
The canonical SMILES for 2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine is CC(C)(C)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of 2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine?
The InChIKey is FUPHXFMMWPLMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3O/c1-13(2,3)10-7-11(22-8-14(16,17)18)20-21(10)12-9(15)5-4-6-19-12/h4-7H,8H2,1-3H3.
What are the key properties of 2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine?
2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine has a molecular weight of 333.74 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine is sourced from PubChem (CID 58157408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).