5-[1-(1,1-dideuterioethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(1-ethylpyrazol-4-yl)-4-fluoro-2-propan-2-ylphenol;5-[2-(1-fluoroethoxy)-4-pyridinyl]-2-propan-2-ylphenol;5-[1-(1-fluoroethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(4-methylimidazol-1-yl)-2-propan-2-ylphenol;5-(1-methyl-2-methylidenepyrimidin-4-yl)-2-propan-2-ylphenol;5-(4-methylpyrazol-1-yl)-2-propan-2-ylphenol

C99H120F3N13O8 — CID 163479905

IUPAC5-[1-(1,1-dideuterioethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(1-ethylpyrazol-4-yl)-4-fluoro-2-propan-2-ylphenol;5-[2-(1-fluoroethoxy)-4-pyridinyl]-2-propan-2-ylphenol;5-[1-(1-fluoroethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(4-methylimidazol-1-yl)-2-propan-2-ylphenol;5-(1-methyl-2-methylidenepyrimidin-4-yl)-2-propan-2-ylphenol;5-(4-methylpyrazol-1-yl)-2-propan-2-ylphenol
SMILESC=C1N=C(c2ccc(C(C)C)c(O)c2)C=CN1C.CC(C)c1ccc(-c2cnn(C(C)F)c2)cc1O.CC(F)Oc1cc(-c2ccc(C(C)C)c(O)c2)ccn1.CCn1cc(-c2cc(O)c(C(C)C)cc2F)cn1.Cc1cn(-c2ccc(C(C)C)c(O)c2)cn1.Cc1cnn(-c2ccc(C(C)C)c(O)c2)c1.[2H]C([2H])(C)n1cc(-c2ccc(C(C)C)c(O)c2)cn1
InChIInChI=1S/C16H18FNO2.C15H18N2O.2C14H17FN2O.C14H18N2O.2C13H16N2O/c1-10(2)14-5-4-12(8-15(14)19)13-6-7-18-16(9-13)20-11(3)17;1-10(2)13-6-5-12(9-15(13)18)14-7-8-17(4)11(3)16-14;1-9(2)13-5-4-11(6-14(13)18)12-7-16-17(8-12)10(3)15;1-4-17-8-10(7-16-17)12-6-14(18)11(9(2)3)5-13(12)15;1-4-16-9-12(8-15-16)11-5-6-13(10(2)3)14(17)7-11;1-9(2)12-5-4-11(6-13(12)16)15-7-10(3)14-8-15;1-9(2)12-5-4-11(6-13(12)16)15-8-10(3)7-14-15/h4-11,19H,1-3H3;5-10,18H,3H2,1-2,4H3;4-10,18H,1-3H3;5-9,18H,4H2,1-3H3;5-10,17H,4H2,1-3H3;2*4-9,16H,1-3H3/i;;;;4D2;;
InChIKeyCDQSSMRCGYYUIO-RWLYMEKPSA-N
MW1679.14 g/mol
LogP24.33
Rot. Bonds19

About 5-[1-(1,1-dideuterioethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(1-ethylpyrazol-4-yl)-4-fluoro-2-propan-2-ylphenol;5-[2-(1-fluoroethoxy)-4-pyridinyl]-2-propan-2-ylphenol;5-[1-(1-fluoroethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(4-methylimidazol-1-yl)-2-propan-2-ylphenol;5-(1-methyl-2-methylidenepyrimidin-4-yl)-2-propan-2-ylphenol;5-(4-methylpyrazol-1-yl)-2-propan-2-ylphenol

5-[1-(1,1-dideuterioethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(1-ethylpyrazol-4-yl)-4-fluoro-2-propan-2-ylphenol;5-[2-(1-fluoroethoxy)-4-pyridinyl]-2-propan-2-ylphenol;5-[1-(1-fluoroethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(4-methylimidazol-1-yl)-2-propan-2-ylphenol;5-(1-methyl-2-methylidenepyrimidin-4-yl)-2-propan-2-ylphenol;5-(4-methylpyrazol-1-yl)-2-propan-2-ylphenol (PubChem CID 163479905) has the molecular formula C99H120F3N13O8 and a molecular weight of 1679.14 g/mol. Its IUPAC name is 5-[1-(1,1-dideuterioethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(1-ethylpyrazol-4-yl)-4-fluoro-2-propan-2-ylphenol;5-[2-(1-fluoroethoxy)-4-pyridinyl]-2-propan-2-ylphenol;5-[1-(1-fluoroethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(4-methylimidazol-1-yl)-2-propan-2-ylphenol;5-(1-methyl-2-methylidenepyrimidin-4-yl)-2-propan-2-ylphenol;5-(4-methylpyrazol-1-yl)-2-propan-2-ylphenol.

Molecular Properties

Compound Name5-[1-(1,1-dideuterioethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(1-ethylpyrazol-4-yl)-4-fluoro-2-propan-2-ylphenol;5-[2-(1-fluoroethoxy)-4-pyridinyl]-2-propan-2-ylphenol;5-[1-(1-fluoroethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(4-methylimidazol-1-yl)-2-propan-2-ylphenol;5-(1-methyl-2-methylidenepyrimidin-4-yl)-2-propan-2-ylphenol;5-(4-methylpyrazol-1-yl)-2-propan-2-ylphenol
PubChem CID163479905
Molecular FormulaC99H120F3N13O8
Molecular Weight1679.14 g/mol
Exact Mass1677.95
IUPAC Name5-[1-(1,1-dideuterioethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(1-ethylpyrazol-4-yl)-4-fluoro-2-propan-2-ylphenol;5-[2-(1-fluoroethoxy)-4-pyridinyl]-2-propan-2-ylphenol;5-[1-(1-fluoroethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(4-methylimidazol-1-yl)-2-propan-2-ylphenol;5-(1-methyl-2-methylidenepyrimidin-4-yl)-2-propan-2-ylphenol;5-(4-methylpyrazol-1-yl)-2-propan-2-ylphenol
SMILESC=C1N=C(c2ccc(C(C)C)c(O)c2)C=CN1C.CC(C)c1ccc(-c2cnn(C(C)F)c2)cc1O.CC(F)Oc1cc(-c2ccc(C(C)C)c(O)c2)ccn1.CCn1cc(-c2cc(O)c(C(C)C)cc2F)cn1.Cc1cn(-c2ccc(C(C)C)c(O)c2)cn1.Cc1cnn(-c2ccc(C(C)C)c(O)c2)c1.[2H]C([2H])(C)n1cc(-c2ccc(C(C)C)c(O)c2)cn1
InChIInChI=1S/C16H18FNO2.C15H18N2O.2C14H17FN2O.C14H18N2O.2C13H16N2O/c1-10(2)14-5-4-12(8-15(14)19)13-6-7-18-16(9-13)20-11(3)17;1-10(2)13-6-5-12(9-15(13)18)14-7-8-17(4)11(3)16-14;1-9(2)13-5-4-11(6-14(13)18)12-7-16-17(8-12)10(3)15;1-4-17-8-10(7-16-17)12-6-14(18)11(9(2)3)5-13(12)15;1-4-16-9-12(8-15-16)11-5-6-13(10(2)3)14(17)7-11;1-9(2)12-5-4-11(6-13(12)16)15-7-10(3)14-8-15;1-9(2)12-5-4-11(6-13(12)16)15-8-10(3)7-14-15/h4-11,19H,1-3H3;5-10,18H,3H2,1-2,4H3;4-10,18H,1-3H3;5-9,18H,4H2,1-3H3;5-10,17H,4H2,1-3H3;2*4-9,16H,1-3H3/i;;;;4D2;;
InChIKeyCDQSSMRCGYYUIO-RWLYMEKPSA-N
XLogP24.33
TPSA268.43 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms123
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001679.14
LogP ≤ 524.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Analyze 5-[1-(1,1-dideuterioethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(1-ethylpyrazol-4-yl)-4-fluoro-2-propan-2-ylphenol;5-[2-(1-fluoroethoxy)-4-pyridinyl]-2-propan-2-ylphenol;5-[1-(1-fluoroethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(4-methylimidazol-1-yl)-2-propan-2-ylphenol;5-(1-methyl-2-methylidenepyrimidin-4-yl)-2-propan-2-ylphenol;5-(4-methylpyrazol-1-yl)-2-propan-2-ylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,1-dideuterioethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(1-ethylpyrazol-4-yl)-4-fluoro-2-propan-2-ylphenol;5-[2-(1-fluoroethoxy)-4-pyridinyl]-2-propan-2-ylphenol;5-[1-(1-fluoroethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(4-methylimidazol-1-yl)-2-propan-2-ylphenol;5-(1-methyl-2-methylidenepyrimidin-4-yl)-2-propan-2-ylphenol;5-(4-methylpyrazol-1-yl)-2-propan-2-ylphenol?
The IUPAC name of 5-[1-(1,1-dideuterioethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(1-ethylpyrazol-4-yl)-4-fluoro-2-propan-2-ylphenol;5-[2-(1-fluoroethoxy)-4-pyridinyl]-2-propan-2-ylphenol;5-[1-(1-fluoroethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(4-methylimidazol-1-yl)-2-propan-2-ylphenol;5-(1-methyl-2-methylidenepyrimidin-4-yl)-2-propan-2-ylphenol;5-(4-methylpyrazol-1-yl)-2-propan-2-ylphenol (CID 163479905) is 5-[1-(1,1-dideuterioethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(1-ethylpyrazol-4-yl)-4-fluoro-2-propan-2-ylphenol;5-[2-(1-fluoroethoxy)-4-pyridinyl]-2-propan-2-ylphenol;5-[1-(1-fluoroethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(4-methylimidazol-1-yl)-2-propan-2-ylphenol;5-(1-methyl-2-methylidenepyrimidin-4-yl)-2-propan-2-ylphenol;5-(4-methylpyrazol-1-yl)-2-propan-2-ylphenol.
What is the SMILES notation for 5-[1-(1,1-dideuterioethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(1-ethylpyrazol-4-yl)-4-fluoro-2-propan-2-ylphenol;5-[2-(1-fluoroethoxy)-4-pyridinyl]-2-propan-2-ylphenol;5-[1-(1-fluoroethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(4-methylimidazol-1-yl)-2-propan-2-ylphenol;5-(1-methyl-2-methylidenepyrimidin-4-yl)-2-propan-2-ylphenol;5-(4-methylpyrazol-1-yl)-2-propan-2-ylphenol?
The canonical SMILES for 5-[1-(1,1-dideuterioethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(1-ethylpyrazol-4-yl)-4-fluoro-2-propan-2-ylphenol;5-[2-(1-fluoroethoxy)-4-pyridinyl]-2-propan-2-ylphenol;5-[1-(1-fluoroethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(4-methylimidazol-1-yl)-2-propan-2-ylphenol;5-(1-methyl-2-methylidenepyrimidin-4-yl)-2-propan-2-ylphenol;5-(4-methylpyrazol-1-yl)-2-propan-2-ylphenol is C=C1N=C(c2ccc(C(C)C)c(O)c2)C=CN1C.CC(C)c1ccc(-c2cnn(C(C)F)c2)cc1O.CC(F)Oc1cc(-c2ccc(C(C)C)c(O)c2)ccn1.CCn1cc(-c2cc(O)c(C(C)C)cc2F)cn1.Cc1cn(-c2ccc(C(C)C)c(O)c2)cn1.Cc1cnn(-c2ccc(C(C)C)c(O)c2)c1.[2H]C([2H])(C)n1cc(-c2ccc(C(C)C)c(O)c2)cn1.
What is the InChIKey of 5-[1-(1,1-dideuterioethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(1-ethylpyrazol-4-yl)-4-fluoro-2-propan-2-ylphenol;5-[2-(1-fluoroethoxy)-4-pyridinyl]-2-propan-2-ylphenol;5-[1-(1-fluoroethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(4-methylimidazol-1-yl)-2-propan-2-ylphenol;5-(1-methyl-2-methylidenepyrimidin-4-yl)-2-propan-2-ylphenol;5-(4-methylpyrazol-1-yl)-2-propan-2-ylphenol?
The InChIKey is CDQSSMRCGYYUIO-RWLYMEKPSA-N. The full InChI is InChI=1S/C16H18FNO2.C15H18N2O.2C14H17FN2O.C14H18N2O.2C13H16N2O/c1-10(2)14-5-4-12(8-15(14)19)13-6-7-18-16(9-13)20-11(3)17;1-10(2)13-6-5-12(9-15(13)18)14-7-8-17(4)11(3)16-14;1-9(2)13-5-4-11(6-14(13)18)12-7-16-17(8-12)10(3)15;1-4-17-8-10(7-16-17)12-6-14(18)11(9(2)3)5-13(12)15;1-4-16-9-12(8-15-16)11-5-6-13(10(2)3)14(17)7-11;1-9(2)12-5-4-11(6-13(12)16)15-7-10(3)14-8-15;1-9(2)12-5-4-11(6-13(12)16)15-8-10(3)7-14-15/h4-11,19H,1-3H3;5-10,18H,3H2,1-2,4H3;4-10,18H,1-3H3;5-9,18H,4H2,1-3H3;5-10,17H,4H2,1-3H3;2*4-9,16H,1-3H3/i;;;;4D2;;.
What are the key properties of 5-[1-(1,1-dideuterioethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(1-ethylpyrazol-4-yl)-4-fluoro-2-propan-2-ylphenol;5-[2-(1-fluoroethoxy)-4-pyridinyl]-2-propan-2-ylphenol;5-[1-(1-fluoroethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(4-methylimidazol-1-yl)-2-propan-2-ylphenol;5-(1-methyl-2-methylidenepyrimidin-4-yl)-2-propan-2-ylphenol;5-(4-methylpyrazol-1-yl)-2-propan-2-ylphenol?
5-[1-(1,1-dideuterioethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(1-ethylpyrazol-4-yl)-4-fluoro-2-propan-2-ylphenol;5-[2-(1-fluoroethoxy)-4-pyridinyl]-2-propan-2-ylphenol;5-[1-(1-fluoroethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(4-methylimidazol-1-yl)-2-propan-2-ylphenol;5-(1-methyl-2-methylidenepyrimidin-4-yl)-2-propan-2-ylphenol;5-(4-methylpyrazol-1-yl)-2-propan-2-ylphenol has a molecular weight of 1679.14 g/mol, XLogP of 24.33, 19 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,1-dideuterioethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(1-ethylpyrazol-4-yl)-4-fluoro-2-propan-2-ylphenol;5-[2-(1-fluoroethoxy)-4-pyridinyl]-2-propan-2-ylphenol;5-[1-(1-fluoroethyl)pyrazol-4-yl]-2-propan-2-ylphenol;5-(4-methylimidazol-1-yl)-2-propan-2-ylphenol;5-(1-methyl-2-methylidenepyrimidin-4-yl)-2-propan-2-ylphenol;5-(4-methylpyrazol-1-yl)-2-propan-2-ylphenol is sourced from PubChem (CID 163479905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).