1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone

C21H20ClF4N3O3 — CID 154636116

IUPAC1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone
SMILESCOCC(=O)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(CC(C)(C)O)c1C(F)(F)F
InChIInChI=1S/C21H20ClF4N3O3/c1-20(2,31)10-29-19(21(24,25)26)12(8-28-29)18-17(15(30)9-32-3)11(7-27-18)16-13(22)5-4-6-14(16)23/h4-8,27,31H,9-10H2,1-3H3
InChIKeyXQFFRFFKYMFOIF-UHFFFAOYSA-N
MW473.85 g/mol
LogP4.96
Rot. Bonds7

About 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone

1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone (PubChem CID 154636116) has the molecular formula C21H20ClF4N3O3 and a molecular weight of 473.85 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone
PubChem CID154636116
Molecular FormulaC21H20ClF4N3O3
Molecular Weight473.85 g/mol
Exact Mass473.11
IUPAC Name1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone
SMILESCOCC(=O)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(CC(C)(C)O)c1C(F)(F)F
InChIInChI=1S/C21H20ClF4N3O3/c1-20(2,31)10-29-19(21(24,25)26)12(8-28-29)18-17(15(30)9-32-3)11(7-27-18)16-13(22)5-4-6-14(16)23/h4-8,27,31H,9-10H2,1-3H3
InChIKeyXQFFRFFKYMFOIF-UHFFFAOYSA-N
XLogP4.96
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.85
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone (CID 154636116) is 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone is COCC(=O)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(CC(C)(C)O)c1C(F)(F)F.
What is the InChIKey of 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone?
The InChIKey is XQFFRFFKYMFOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF4N3O3/c1-20(2,31)10-29-19(21(24,25)26)12(8-28-29)18-17(15(30)9-32-3)11(7-27-18)16-13(22)5-4-6-14(16)23/h4-8,27,31H,9-10H2,1-3H3.
What are the key properties of 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone?
1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone has a molecular weight of 473.85 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone is sourced from PubChem (CID 154636116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).