4-(2,6-difluoro-4-prop-2-ynoxyphenyl)-1,3-dimethyl-N-(2,4,6-trifluorophenyl)pyrazol-5-amine

C20H14F5N3O — CID 77106313

IUPAC4-(2,6-difluoro-4-prop-2-ynoxyphenyl)-1,3-dimethyl-N-(2,4,6-trifluorophenyl)pyrazol-5-amine
SMILESC#CCOc1cc(F)c(-c2c(C)nn(C)c2Nc2c(F)cc(F)cc2F)c(F)c1
InChIInChI=1S/C20H14F5N3O/c1-4-5-29-12-8-13(22)18(14(23)9-12)17-10(2)27-28(3)20(17)26-19-15(24)6-11(21)7-16(19)25/h1,6-9,26H,5H2,2-3H3
InChIKeyNCYAYHOUSGUVPB-UHFFFAOYSA-N
MW407.34 g/mol
LogP4.85
Rot. Bonds5

About 4-(2,6-difluoro-4-prop-2-ynoxyphenyl)-1,3-dimethyl-N-(2,4,6-trifluorophenyl)pyrazol-5-amine

4-(2,6-difluoro-4-prop-2-ynoxyphenyl)-1,3-dimethyl-N-(2,4,6-trifluorophenyl)pyrazol-5-amine (PubChem CID 77106313) has the molecular formula C20H14F5N3O and a molecular weight of 407.34 g/mol. Its IUPAC name is 4-(2,6-difluoro-4-prop-2-ynoxyphenyl)-1,3-dimethyl-N-(2,4,6-trifluorophenyl)pyrazol-5-amine.

Molecular Properties

Compound Name4-(2,6-difluoro-4-prop-2-ynoxyphenyl)-1,3-dimethyl-N-(2,4,6-trifluorophenyl)pyrazol-5-amine
PubChem CID77106313
Molecular FormulaC20H14F5N3O
Molecular Weight407.34 g/mol
Exact Mass407.11
IUPAC Name4-(2,6-difluoro-4-prop-2-ynoxyphenyl)-1,3-dimethyl-N-(2,4,6-trifluorophenyl)pyrazol-5-amine
SMILESC#CCOc1cc(F)c(-c2c(C)nn(C)c2Nc2c(F)cc(F)cc2F)c(F)c1
InChIInChI=1S/C20H14F5N3O/c1-4-5-29-12-8-13(22)18(14(23)9-12)17-10(2)27-28(3)20(17)26-19-15(24)6-11(21)7-16(19)25/h1,6-9,26H,5H2,2-3H3
InChIKeyNCYAYHOUSGUVPB-UHFFFAOYSA-N
XLogP4.85
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluoro-4-prop-2-ynoxyphenyl)-1,3-dimethyl-N-(2,4,6-trifluorophenyl)pyrazol-5-amine?
The IUPAC name of 4-(2,6-difluoro-4-prop-2-ynoxyphenyl)-1,3-dimethyl-N-(2,4,6-trifluorophenyl)pyrazol-5-amine (CID 77106313) is 4-(2,6-difluoro-4-prop-2-ynoxyphenyl)-1,3-dimethyl-N-(2,4,6-trifluorophenyl)pyrazol-5-amine.
What is the SMILES notation for 4-(2,6-difluoro-4-prop-2-ynoxyphenyl)-1,3-dimethyl-N-(2,4,6-trifluorophenyl)pyrazol-5-amine?
The canonical SMILES for 4-(2,6-difluoro-4-prop-2-ynoxyphenyl)-1,3-dimethyl-N-(2,4,6-trifluorophenyl)pyrazol-5-amine is C#CCOc1cc(F)c(-c2c(C)nn(C)c2Nc2c(F)cc(F)cc2F)c(F)c1.
What is the InChIKey of 4-(2,6-difluoro-4-prop-2-ynoxyphenyl)-1,3-dimethyl-N-(2,4,6-trifluorophenyl)pyrazol-5-amine?
The InChIKey is NCYAYHOUSGUVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F5N3O/c1-4-5-29-12-8-13(22)18(14(23)9-12)17-10(2)27-28(3)20(17)26-19-15(24)6-11(21)7-16(19)25/h1,6-9,26H,5H2,2-3H3.
What are the key properties of 4-(2,6-difluoro-4-prop-2-ynoxyphenyl)-1,3-dimethyl-N-(2,4,6-trifluorophenyl)pyrazol-5-amine?
4-(2,6-difluoro-4-prop-2-ynoxyphenyl)-1,3-dimethyl-N-(2,4,6-trifluorophenyl)pyrazol-5-amine has a molecular weight of 407.34 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluoro-4-prop-2-ynoxyphenyl)-1,3-dimethyl-N-(2,4,6-trifluorophenyl)pyrazol-5-amine is sourced from PubChem (CID 77106313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).