(2S)-3-[4-(4-acetamidophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

C23H20F3N5O3 — CID 162642821

IUPAC(2S)-3-[4-(4-acetamidophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILESCC(=O)Nc1ccc(-c2cnn(C[C@](C)(O)C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C23H20F3N5O3/c1-14(32)29-18-6-3-15(4-7-18)17-11-28-31(12-17)13-22(2,34)21(33)30-19-8-5-16(10-27)20(9-19)23(24,25)26/h3-9,11-12,34H,13H2,1-2H3,(H,29,32)(H,30,33)/t22-/m0/s1
InChIKeyFNJUOHSYEKSKKT-QFIPXVFZSA-N
MW471.44 g/mol
LogP3.79
Rot. Bonds6

About (2S)-3-[4-(4-acetamidophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

(2S)-3-[4-(4-acetamidophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (PubChem CID 162642821) has the molecular formula C23H20F3N5O3 and a molecular weight of 471.44 g/mol. Its IUPAC name is (2S)-3-[4-(4-acetamidophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-[4-(4-acetamidophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
PubChem CID162642821
Molecular FormulaC23H20F3N5O3
Molecular Weight471.44 g/mol
Exact Mass471.15
IUPAC Name(2S)-3-[4-(4-acetamidophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILESCC(=O)Nc1ccc(-c2cnn(C[C@](C)(O)C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C23H20F3N5O3/c1-14(32)29-18-6-3-15(4-7-18)17-11-28-31(12-17)13-22(2,34)21(33)30-19-8-5-16(10-27)20(9-19)23(24,25)26/h3-9,11-12,34H,13H2,1-2H3,(H,29,32)(H,30,33)/t22-/m0/s1
InChIKeyFNJUOHSYEKSKKT-QFIPXVFZSA-N
XLogP3.79
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-acetamidophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-3-[4-(4-acetamidophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (CID 162642821) is (2S)-3-[4-(4-acetamidophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-3-[4-(4-acetamidophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-3-[4-(4-acetamidophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is CC(=O)Nc1ccc(-c2cnn(C[C@](C)(O)C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of (2S)-3-[4-(4-acetamidophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is FNJUOHSYEKSKKT-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20F3N5O3/c1-14(32)29-18-6-3-15(4-7-18)17-11-28-31(12-17)13-22(2,34)21(33)30-19-8-5-16(10-27)20(9-19)23(24,25)26/h3-9,11-12,34H,13H2,1-2H3,(H,29,32)(H,30,33)/t22-/m0/s1.
What are the key properties of (2S)-3-[4-(4-acetamidophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
(2S)-3-[4-(4-acetamidophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 471.44 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-acetamidophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 162642821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).