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

C42H49Cl2F3N6O7 — CID 157206521

IUPACtert-butyl 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)c1ccc(-n2ccc(OCCC(C3CC3)C3CC3)n2)nc1Cl.O=C(O)c1ccc(-n2ccc(OCCC(C3CC3)C3CC3)n2)nc1Cl.O=CC(F)(F)F
InChIInChI=1S/C22H28ClN3O3.C18H20ClN3O3.C2HF3O/c1-22(2,3)29-21(27)17-8-9-18(24-20(17)23)26-12-10-19(25-26)28-13-11-16(14-4-5-14)15-6-7-15;19-17-14(18(23)24)5-6-15(20-17)22-9-7-16(21-22)25-10-8-13(11-1-2-11)12-3-4-12;3-2(4,5)1-6/h8-10,12,14-16H,4-7,11,13H2,1-3H3;5-7,9,11-13H,1-4,8,10H2,(H,23,24);1H
InChIKeyARKNSXWTYBIVIU-UHFFFAOYSA-N
MW877.79 g/mol
LogP9.65
Rot. Bonds16

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

tert-butyl 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 157206521) has the molecular formula C42H49Cl2F3N6O7 and a molecular weight of 877.79 g/mol. Its IUPAC name is tert-butyl 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
PubChem CID157206521
Molecular FormulaC42H49Cl2F3N6O7
Molecular Weight877.79 g/mol
Exact Mass876.30
IUPAC Nametert-butyl 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)c1ccc(-n2ccc(OCCC(C3CC3)C3CC3)n2)nc1Cl.O=C(O)c1ccc(-n2ccc(OCCC(C3CC3)C3CC3)n2)nc1Cl.O=CC(F)(F)F
InChIInChI=1S/C22H28ClN3O3.C18H20ClN3O3.C2HF3O/c1-22(2,3)29-21(27)17-8-9-18(24-20(17)23)26-12-10-19(25-26)28-13-11-16(14-4-5-14)15-6-7-15;19-17-14(18(23)24)5-6-15(20-17)22-9-7-16(21-22)25-10-8-13(11-1-2-11)12-3-4-12;3-2(4,5)1-6/h8-10,12,14-16H,4-7,11,13H2,1-3H3;5-7,9,11-13H,1-4,8,10H2,(H,23,24);1H
InChIKeyARKNSXWTYBIVIU-UHFFFAOYSA-N
XLogP9.65
TPSA160.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.79
LogP ≤ 59.65
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
2-Chloro-6-[3-(2-dispiro[2.0.2.1]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid
CID 134587403
Tert-butyl 2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylate
CID 139389738
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde (CID 157206521) is tert-butyl 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3-dicyclopropylpropoxy)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-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)c1ccc(-n2ccc(OCCC(C3CC3)C3CC3)n2)nc1Cl.O=C(O)c1ccc(-n2ccc(OCCC(C3CC3)C3CC3)n2)nc1Cl.O=CC(F)(F)F.
What is the InChIKey of tert-butyl 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The InChIKey is ARKNSXWTYBIVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3.C18H20ClN3O3.C2HF3O/c1-22(2,3)29-21(27)17-8-9-18(24-20(17)23)26-12-10-19(25-26)28-13-11-16(14-4-5-14)15-6-7-15;19-17-14(18(23)24)5-6-15(20-17)22-9-7-16(21-22)25-10-8-13(11-1-2-11)12-3-4-12;3-2(4,5)1-6/h8-10,12,14-16H,4-7,11,13H2,1-3H3;5-7,9,11-13H,1-4,8,10H2,(H,23,24);1H.
What are the key properties of tert-butyl 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde?
tert-butyl 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 877.79 g/mol, XLogP of 9.65, 16 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-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157206521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).