[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;ethyl 3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate

C26H20F10N4O3 — CID 160538303

IUPAC[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;ethyl 3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)nc1C(F)F.OCc1cn(-c2ccc(C(F)(F)F)cc2)nc1C(F)F
InChIInChI=1S/C14H11F5N2O2.C12H9F5N2O/c1-2-23-13(22)10-7-21(20-11(10)12(15)16)9-5-3-8(4-6-9)14(17,18)19;13-11(14)10-7(6-20)5-19(18-10)9-3-1-8(2-4-9)12(15,16)17/h3-7,12H,2H2,1H3;1-5,11,20H,6H2
InChIKeyQWLGLNRASQEQBA-UHFFFAOYSA-N
MW626.45 g/mol
LogP7.33
Rot. Bonds7

About [3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;ethyl 3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate

[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;ethyl 3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (PubChem CID 160538303) has the molecular formula C26H20F10N4O3 and a molecular weight of 626.45 g/mol. Its IUPAC name is [3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;ethyl 3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;ethyl 3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
PubChem CID160538303
Molecular FormulaC26H20F10N4O3
Molecular Weight626.45 g/mol
Exact Mass626.14
IUPAC Name[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;ethyl 3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)nc1C(F)F.OCc1cn(-c2ccc(C(F)(F)F)cc2)nc1C(F)F
InChIInChI=1S/C14H11F5N2O2.C12H9F5N2O/c1-2-23-13(22)10-7-21(20-11(10)12(15)16)9-5-3-8(4-6-9)14(17,18)19;13-11(14)10-7(6-20)5-19(18-10)9-3-1-8(2-4-9)12(15,16)17/h3-7,12H,2H2,1H3;1-5,11,20H,6H2
InChIKeyQWLGLNRASQEQBA-UHFFFAOYSA-N
XLogP7.33
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.45
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-[4-[4-Ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
CID 132211892
Ethyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 882876
Ethyl 1-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211786
Ethyl 1-phenyl-5-(trifluoromethyl)-1h-pyrazole-4-carboxylate
CID 2780269
Cyto2A3
CID 2801038
5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic Acid
CID 10615937
Ethyl 1-[4-(1-pyridin-4-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211827
Ethyl 1-[4-[1-(3-acetamidophenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211862
4-[4-[4-[4-Ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]benzoic acid
CID 132211865
Ethyl 1-[4-(1-pyridin-3-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211868
Ethyl 1-[4-[4-(3-aminophenyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211901
Ethyl 1-[4-[1-(4-acetamidophenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211930

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;ethyl 3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of [3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;ethyl 3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (CID 160538303) is [3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;ethyl 3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for [3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;ethyl 3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for [3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;ethyl 3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)nc1C(F)F.OCc1cn(-c2ccc(C(F)(F)F)cc2)nc1C(F)F.
What is the InChIKey of [3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;ethyl 3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is QWLGLNRASQEQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F5N2O2.C12H9F5N2O/c1-2-23-13(22)10-7-21(20-11(10)12(15)16)9-5-3-8(4-6-9)14(17,18)19;13-11(14)10-7(6-20)5-19(18-10)9-3-1-8(2-4-9)12(15,16)17/h3-7,12H,2H2,1H3;1-5,11,20H,6H2.
What are the key properties of [3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;ethyl 3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;ethyl 3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 626.45 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol;ethyl 3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 160538303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).