1-[2-(hydroxymethyl)phenyl]-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C23H23F3N4O3 — CID 18446927

IUPAC1-[2-(hydroxymethyl)phenyl]-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cccc(C(=O)NC(C)C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1CO
InChIInChI=1S/C23H23F3N4O3/c1-13(2)27-21(32)16-9-6-7-14(3)20(16)28-22(33)18-11-19(23(24,25)26)29-30(18)17-10-5-4-8-15(17)12-31/h4-11,13,31H,12H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyCXJQGPBPABOOSC-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.08
Rot. Bonds6

About 1-[2-(hydroxymethyl)phenyl]-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[2-(hydroxymethyl)phenyl]-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 18446927) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)phenyl]-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)phenyl]-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID18446927
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name1-[2-(hydroxymethyl)phenyl]-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cccc(C(=O)NC(C)C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1CO
InChIInChI=1S/C23H23F3N4O3/c1-13(2)27-21(32)16-9-6-7-14(3)20(16)28-22(33)18-11-19(23(24,25)26)29-30(18)17-10-5-4-8-15(17)12-31/h4-11,13,31H,12H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyCXJQGPBPABOOSC-UHFFFAOYSA-N
XLogP4.08
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)phenyl]-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[2-(hydroxymethyl)phenyl]-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 18446927) is 1-[2-(hydroxymethyl)phenyl]-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[2-(hydroxymethyl)phenyl]-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[2-(hydroxymethyl)phenyl]-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Cc1cccc(C(=O)NC(C)C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)phenyl]-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is CXJQGPBPABOOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-13(2)27-21(32)16-9-6-7-14(3)20(16)28-22(33)18-11-19(23(24,25)26)29-30(18)17-10-5-4-8-15(17)12-31/h4-11,13,31H,12H2,1-3H3,(H,27,32)(H,28,33).
What are the key properties of 1-[2-(hydroxymethyl)phenyl]-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[2-(hydroxymethyl)phenyl]-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 460.46 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)phenyl]-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 18446927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).