tert-butyl 2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde

C30H27Cl2F9N6O7 — CID 158610264

IUPACtert-butyl 2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)c1ccc(-n2ccc(OCCC(F)(F)F)n2)nc1Cl.O=C(O)c1ccc(-n2ccc(OCCC(F)(F)F)n2)nc1Cl.O=CC(F)(F)F
InChIInChI=1S/C16H17ClF3N3O3.C12H9ClF3N3O3.C2HF3O/c1-15(2,3)26-14(24)10-4-5-11(21-13(10)17)23-8-6-12(22-23)25-9-7-16(18,19)20;13-10-7(11(20)21)1-2-8(17-10)19-5-3-9(18-19)22-6-4-12(14,15)16;3-2(4,5)1-6/h4-6,8H,7,9H2,1-3H3;1-3,5H,4,6H2,(H,20,21);1H
InChIKeyHWTDYUFOUIAWFG-UHFFFAOYSA-N
MW825.47 g/mol
LogP7.90
Rot. Bonds10

About tert-butyl 2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde

tert-butyl 2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 158610264) has the molecular formula C30H27Cl2F9N6O7 and a molecular weight of 825.47 g/mol. Its IUPAC name is tert-butyl 2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl 2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
PubChem CID158610264
Molecular FormulaC30H27Cl2F9N6O7
Molecular Weight825.47 g/mol
Exact Mass824.12
IUPAC Nametert-butyl 2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)c1ccc(-n2ccc(OCCC(F)(F)F)n2)nc1Cl.O=C(O)c1ccc(-n2ccc(OCCC(F)(F)F)n2)nc1Cl.O=CC(F)(F)F
InChIInChI=1S/C16H17ClF3N3O3.C12H9ClF3N3O3.C2HF3O/c1-15(2,3)26-14(24)10-4-5-11(21-13(10)17)23-8-6-12(22-23)25-9-7-16(18,19)20;13-10-7(11(20)21)1-2-8(17-10)19-5-3-9(18-19)22-6-4-12(14,15)16;3-2(4,5)1-6/h4-6,8H,7,9H2,1-3H3;1-3,5H,4,6H2,(H,20,21);1H
InChIKeyHWTDYUFOUIAWFG-UHFFFAOYSA-N
XLogP7.90
TPSA160.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.47
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl)nicotinic acid
CID 134587323
tert-butyl 2-chloro-6-(3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl)nicotinate
CID 134587338
6-[3-[[2-chloro-4-(trifluoromethyl)pyridin-3-yl]methyl]-5,6,7,8-tetrahydro-4H-oxocino[2,3-c]pyrazol-1-yl]pyridine-3-carboxylic acid
CID 122454933
2-Chloro-6-(3-(2-(1-(trifluoromethyl)cyclopropyl)ethoxy)-1H-pyrazol-1-yl)nicotinic acid
CID 134393465
Ethyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate
CID 134393471
Tert-butyl 2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate
CID 134393497
2-Chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
CID 134393498
2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid
CID 134393527
2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid
CID 134393529
2-chloro-6-[3-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid
CID 134393543
2-chloro-6-[3-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid
CID 134393544
Tert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylate
CID 134393586

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl 2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde (CID 158610264) is tert-butyl 2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl 2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl 2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)c1ccc(-n2ccc(OCCC(F)(F)F)n2)nc1Cl.O=C(O)c1ccc(-n2ccc(OCCC(F)(F)F)n2)nc1Cl.O=CC(F)(F)F.
What is the InChIKey of tert-butyl 2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The InChIKey is HWTDYUFOUIAWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3O3.C12H9ClF3N3O3.C2HF3O/c1-15(2,3)26-14(24)10-4-5-11(21-13(10)17)23-8-6-12(22-23)25-9-7-16(18,19)20;13-10-7(11(20)21)1-2-8(17-10)19-5-3-9(18-19)22-6-4-12(14,15)16;3-2(4,5)1-6/h4-6,8H,7,9H2,1-3H3;1-3,5H,4,6H2,(H,20,21);1H.
What are the key properties of tert-butyl 2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde?
tert-butyl 2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 825.47 g/mol, XLogP of 7.90, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158610264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).