3-tert-butyl-N-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrazole-5-carboxamide

C24H32F3N3O4 — CID 162659586

IUPAC3-tert-butyl-N-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrazole-5-carboxamide
SMILESCC(C)(O)COc1ccc(C(F)(F)F)cc1NC(=O)c1cc(C(C)(C)C)nn1C[C@H]1CCCO1
InChIInChI=1S/C24H32F3N3O4/c1-22(2,3)20-12-18(30(29-20)13-16-7-6-10-33-16)21(31)28-17-11-15(24(25,26)27)8-9-19(17)34-14-23(4,5)32/h8-9,11-12,16,32H,6-7,10,13-14H2,1-5H3,(H,28,31)/t16-/m1/s1
InChIKeyKUFBHTSQDQVKLS-MRXNPFEDSA-N
MW483.53 g/mol
LogP4.78
Rot. Bonds7

About 3-tert-butyl-N-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrazole-5-carboxamide

3-tert-butyl-N-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 162659586) has the molecular formula C24H32F3N3O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID162659586
Molecular FormulaC24H32F3N3O4
Molecular Weight483.53 g/mol
Exact Mass483.23
IUPAC Name3-tert-butyl-N-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrazole-5-carboxamide
SMILESCC(C)(O)COc1ccc(C(F)(F)F)cc1NC(=O)c1cc(C(C)(C)C)nn1C[C@H]1CCCO1
InChIInChI=1S/C24H32F3N3O4/c1-22(2,3)20-12-18(30(29-20)13-16-7-6-10-33-16)21(31)28-17-11-15(24(25,26)27)8-9-19(17)34-14-23(4,5)32/h8-9,11-12,16,32H,6-7,10,13-14H2,1-5H3,(H,28,31)/t16-/m1/s1
InChIKeyKUFBHTSQDQVKLS-MRXNPFEDSA-N
XLogP4.78
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrazole-5-carboxamide (CID 162659586) is 3-tert-butyl-N-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrazole-5-carboxamide is CC(C)(O)COc1ccc(C(F)(F)F)cc1NC(=O)c1cc(C(C)(C)C)nn1C[C@H]1CCCO1.
What is the InChIKey of 3-tert-butyl-N-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is KUFBHTSQDQVKLS-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H32F3N3O4/c1-22(2,3)20-12-18(30(29-20)13-16-7-6-10-33-16)21(31)28-17-11-15(24(25,26)27)8-9-19(17)34-14-23(4,5)32/h8-9,11-12,16,32H,6-7,10,13-14H2,1-5H3,(H,28,31)/t16-/m1/s1.
What are the key properties of 3-tert-butyl-N-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrazole-5-carboxamide?
3-tert-butyl-N-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 483.53 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 162659586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).