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

C21H18F3N5O2 — CID 162643617

IUPAC(2S)-3-[4-(4-aminophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(Cn1cc(-c2ccc(N)cc2)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O2/c1-20(31,12-29-11-15(10-27-29)13-2-5-16(26)6-3-13)19(30)28-17-7-4-14(9-25)18(8-17)21(22,23)24/h2-8,10-11,31H,12,26H2,1H3,(H,28,30)/t20-/m0/s1
InChIKeyVJQLSUWWJJVCAJ-FQEVSTJZSA-N
MW429.40 g/mol
LogP3.41
Rot. Bonds5

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

(2S)-3-[4-(4-aminophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (PubChem CID 162643617) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is (2S)-3-[4-(4-aminophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-[4-(4-aminophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
PubChem CID162643617
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name(2S)-3-[4-(4-aminophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(Cn1cc(-c2ccc(N)cc2)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O2/c1-20(31,12-29-11-15(10-27-29)13-2-5-16(26)6-3-13)19(30)28-17-7-4-14(9-25)18(8-17)21(22,23)24/h2-8,10-11,31H,12,26H2,1H3,(H,28,30)/t20-/m0/s1
InChIKeyVJQLSUWWJJVCAJ-FQEVSTJZSA-N
XLogP3.41
TPSA116.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-aminophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-3-[4-(4-aminophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (CID 162643617) is (2S)-3-[4-(4-aminophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-3-[4-(4-aminophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-3-[4-(4-aminophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is C[C@](O)(Cn1cc(-c2ccc(N)cc2)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-3-[4-(4-aminophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is VJQLSUWWJJVCAJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-20(31,12-29-11-15(10-27-29)13-2-5-16(26)6-3-13)19(30)28-17-7-4-14(9-25)18(8-17)21(22,23)24/h2-8,10-11,31H,12,26H2,1H3,(H,28,30)/t20-/m0/s1.
What are the key properties of (2S)-3-[4-(4-aminophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
(2S)-3-[4-(4-aminophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 429.40 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-aminophenyl)pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 162643617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).