2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;methane

C33H34Cl2F6N6O6 — CID 157073169

IUPAC2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;methane
SMILESC.CCOC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.O=C(O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C17H17ClF3N3O3.C15H13ClF3N3O3.CH4/c1-2-26-15(25)11-3-4-12(22-14(11)18)24-9-5-13(23-24)27-10-8-16(6-7-16)17(19,20)21;16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19;/h3-5,9H,2,6-8,10H2,1H3;1-3,7H,4-6,8H2,(H,23,24);1H4
InChIKeyACQYEHDURUTQBX-UHFFFAOYSA-N
MW795.56 g/mol
LogP8.58
Rot. Bonds13

About 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;methane

2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;methane (PubChem CID 157073169) has the molecular formula C33H34Cl2F6N6O6 and a molecular weight of 795.56 g/mol. Its IUPAC name is 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;methane.

Molecular Properties

Compound Name2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;methane
PubChem CID157073169
Molecular FormulaC33H34Cl2F6N6O6
Molecular Weight795.56 g/mol
Exact Mass794.18
IUPAC Name2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;methane
SMILESC.CCOC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.O=C(O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C17H17ClF3N3O3.C15H13ClF3N3O3.CH4/c1-2-26-15(25)11-3-4-12(22-14(11)18)24-9-5-13(23-24)27-10-8-16(6-7-16)17(19,20)21;16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19;/h3-5,9H,2,6-8,10H2,1H3;1-3,7H,4-6,8H2,(H,23,24);1H4
InChIKeyACQYEHDURUTQBX-UHFFFAOYSA-N
XLogP8.58
TPSA143.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.56
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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
(5S)-3,3,5-trimethyl-12-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-7-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one
CID 134393450
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
2-Methyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
CID 134393454
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;methane?
The IUPAC name of 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;methane (CID 157073169) is 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;methane.
What is the SMILES notation for 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;methane?
The canonical SMILES for 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;methane is C.CCOC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.O=C(O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.
What is the InChIKey of 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;methane?
The InChIKey is ACQYEHDURUTQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O3.C15H13ClF3N3O3.CH4/c1-2-26-15(25)11-3-4-12(22-14(11)18)24-9-5-13(23-24)27-10-8-16(6-7-16)17(19,20)21;16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19;/h3-5,9H,2,6-8,10H2,1H3;1-3,7H,4-6,8H2,(H,23,24);1H4.
What are the key properties of 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;methane?
2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;methane has a molecular weight of 795.56 g/mol, XLogP of 8.58, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;methane is sourced from PubChem (CID 157073169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).