3-(4-fluorophenyl)-1-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-5-carboxamide

C20H17F4N3O2 — CID 71796704

IUPAC3-(4-fluorophenyl)-1-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H17F4N3O2/c1-27-17(11-16(26-27)13-7-9-15(21)10-8-13)18(28)25-12-19(29,20(22,23)24)14-5-3-2-4-6-14/h2-11,29H,12H2,1H3,(H,25,28)
InChIKeyBSBLFNVKRWFGGJ-UHFFFAOYSA-N
MW407.37 g/mol
LogP3.41
Rot. Bonds5

About 3-(4-fluorophenyl)-1-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-5-carboxamide

3-(4-fluorophenyl)-1-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-5-carboxamide (PubChem CID 71796704) has the molecular formula C20H17F4N3O2 and a molecular weight of 407.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-5-carboxamide
PubChem CID71796704
Molecular FormulaC20H17F4N3O2
Molecular Weight407.37 g/mol
Exact Mass407.13
IUPAC Name3-(4-fluorophenyl)-1-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H17F4N3O2/c1-27-17(11-16(26-27)13-7-9-15(21)10-8-13)18(28)25-12-19(29,20(22,23)24)14-5-3-2-4-6-14/h2-11,29H,12H2,1H3,(H,25,28)
InChIKeyBSBLFNVKRWFGGJ-UHFFFAOYSA-N
XLogP3.41
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-1-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-5-carboxamide (CID 71796704) is 3-(4-fluorophenyl)-1-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-1-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-1-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-5-carboxamide is Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 3-(4-fluorophenyl)-1-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-5-carboxamide?
The InChIKey is BSBLFNVKRWFGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O2/c1-27-17(11-16(26-27)13-7-9-15(21)10-8-13)18(28)25-12-19(29,20(22,23)24)14-5-3-2-4-6-14/h2-11,29H,12H2,1H3,(H,25,28).
What are the key properties of 3-(4-fluorophenyl)-1-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-5-carboxamide?
3-(4-fluorophenyl)-1-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-5-carboxamide has a molecular weight of 407.37 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-5-carboxamide is sourced from PubChem (CID 71796704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).