4-[2,2,2-trifluoro-1-(4-iodobutoxy)ethyl]-2,5-bis[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyrazol-3-ol

C21H18F9IN4O2 — CID 171100288

IUPAC4-[2,2,2-trifluoro-1-(4-iodobutoxy)ethyl]-2,5-bis[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyrazol-3-ol
SMILESOC1C(C(OCCCCI)C(F)(F)F)C(c2cncc(C(F)(F)F)c2)=NN1c1cncc(C(F)(F)F)c1
InChIInChI=1S/C21H18F9IN4O2/c22-19(23,24)12-5-11(7-32-8-12)16-15(17(21(28,29)30)37-4-2-1-3-31)18(36)35(34-16)14-6-13(9-33-10-14)20(25,26)27/h5-10,15,17-18,36H,1-4H2
InChIKeyFXZHCRNZHPWLJW-UHFFFAOYSA-N
MW656.29 g/mol
LogP5.84
Rot. Bonds8

About 4-[2,2,2-trifluoro-1-(4-iodobutoxy)ethyl]-2,5-bis[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyrazol-3-ol

4-[2,2,2-trifluoro-1-(4-iodobutoxy)ethyl]-2,5-bis[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyrazol-3-ol (PubChem CID 171100288) has the molecular formula C21H18F9IN4O2 and a molecular weight of 656.29 g/mol. Its IUPAC name is 4-[2,2,2-trifluoro-1-(4-iodobutoxy)ethyl]-2,5-bis[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyrazol-3-ol.

Molecular Properties

Compound Name4-[2,2,2-trifluoro-1-(4-iodobutoxy)ethyl]-2,5-bis[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyrazol-3-ol
PubChem CID171100288
Molecular FormulaC21H18F9IN4O2
Molecular Weight656.29 g/mol
Exact Mass656.03
IUPAC Name4-[2,2,2-trifluoro-1-(4-iodobutoxy)ethyl]-2,5-bis[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyrazol-3-ol
SMILESOC1C(C(OCCCCI)C(F)(F)F)C(c2cncc(C(F)(F)F)c2)=NN1c1cncc(C(F)(F)F)c1
InChIInChI=1S/C21H18F9IN4O2/c22-19(23,24)12-5-11(7-32-8-12)16-15(17(21(28,29)30)37-4-2-1-3-31)18(36)35(34-16)14-6-13(9-33-10-14)20(25,26)27/h5-10,15,17-18,36H,1-4H2
InChIKeyFXZHCRNZHPWLJW-UHFFFAOYSA-N
XLogP5.84
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.29
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol
CID 170785969
2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-(1,3-diiodopropan-2-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)-3H-pyrazol-3-ol
CID 174317360
[1-[5-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl] carbamate
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CID 175895572
2-(4-propan-2-ylphenyl)-N-[1-[5-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]acetamide
CID 146302614
4-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline
CID 175753798
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CID 137401189
1-[5-(trifluoromethyl)-3-pyridinyl]piperazine;dihydrochloride
CID 154825593
1-tert-butyl-4-[5-(trifluoromethyl)-3-pyridinyl]piperazine
CID 123756396
3-(4-nitrophenyl)-5-(trifluoromethyl)pyridine
CID 169048289
1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
CID 175783048
methyl 5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate
CID 168695126

Frequently Asked Questions

What is the IUPAC name of 4-[2,2,2-trifluoro-1-(4-iodobutoxy)ethyl]-2,5-bis[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyrazol-3-ol?
The IUPAC name of 4-[2,2,2-trifluoro-1-(4-iodobutoxy)ethyl]-2,5-bis[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyrazol-3-ol (CID 171100288) is 4-[2,2,2-trifluoro-1-(4-iodobutoxy)ethyl]-2,5-bis[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyrazol-3-ol.
What is the SMILES notation for 4-[2,2,2-trifluoro-1-(4-iodobutoxy)ethyl]-2,5-bis[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyrazol-3-ol?
The canonical SMILES for 4-[2,2,2-trifluoro-1-(4-iodobutoxy)ethyl]-2,5-bis[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyrazol-3-ol is OC1C(C(OCCCCI)C(F)(F)F)C(c2cncc(C(F)(F)F)c2)=NN1c1cncc(C(F)(F)F)c1.
What is the InChIKey of 4-[2,2,2-trifluoro-1-(4-iodobutoxy)ethyl]-2,5-bis[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyrazol-3-ol?
The InChIKey is FXZHCRNZHPWLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F9IN4O2/c22-19(23,24)12-5-11(7-32-8-12)16-15(17(21(28,29)30)37-4-2-1-3-31)18(36)35(34-16)14-6-13(9-33-10-14)20(25,26)27/h5-10,15,17-18,36H,1-4H2.
What are the key properties of 4-[2,2,2-trifluoro-1-(4-iodobutoxy)ethyl]-2,5-bis[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyrazol-3-ol?
4-[2,2,2-trifluoro-1-(4-iodobutoxy)ethyl]-2,5-bis[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyrazol-3-ol has a molecular weight of 656.29 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2,2-trifluoro-1-(4-iodobutoxy)ethyl]-2,5-bis[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyrazol-3-ol is sourced from PubChem (CID 171100288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).