5-chloro-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C19H23ClF3N3O2 — CID 134224160

IUPAC5-chloro-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCCCC(C)Oc1cccc(NC(=O)c2c(C(F)(F)F)nn(C)c2Cl)c1C
InChIInChI=1S/C19H23ClF3N3O2/c1-5-6-8-11(2)28-14-10-7-9-13(12(14)3)24-18(27)15-16(19(21,22)23)25-26(4)17(15)20/h7,9-11H,5-6,8H2,1-4H3,(H,24,27)
InChIKeyZRFXRKOMGBJPFE-UHFFFAOYSA-N
MW417.86 g/mol
LogP5.61
Rot. Bonds7

About 5-chloro-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

5-chloro-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134224160) has the molecular formula C19H23ClF3N3O2 and a molecular weight of 417.86 g/mol. Its IUPAC name is 5-chloro-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134224160
Molecular FormulaC19H23ClF3N3O2
Molecular Weight417.86 g/mol
Exact Mass417.14
IUPAC Name5-chloro-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCCCC(C)Oc1cccc(NC(=O)c2c(C(F)(F)F)nn(C)c2Cl)c1C
InChIInChI=1S/C19H23ClF3N3O2/c1-5-6-8-11(2)28-14-10-7-9-13(12(14)3)24-18(27)15-16(19(21,22)23)25-26(4)17(15)20/h7,9-11H,5-6,8H2,1-4H3,(H,24,27)
InChIKeyZRFXRKOMGBJPFE-UHFFFAOYSA-N
XLogP5.61
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.86
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 134224160) is 5-chloro-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CCCCC(C)Oc1cccc(NC(=O)c2c(C(F)(F)F)nn(C)c2Cl)c1C.
What is the InChIKey of 5-chloro-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ZRFXRKOMGBJPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3N3O2/c1-5-6-8-11(2)28-14-10-7-9-13(12(14)3)24-18(27)15-16(19(21,22)23)25-26(4)17(15)20/h7,9-11H,5-6,8H2,1-4H3,(H,24,27).
What are the key properties of 5-chloro-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
5-chloro-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 417.86 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-hexan-2-yloxy-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134224160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).