(2S)-3-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide

C16H13ClF3N5O3 — CID 167284258

IUPAC(2S)-3-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
SMILESN#Cc1ccc(NC(=O)[C@@H](O)Cn2cc(NC(=O)CCl)cn2)cc1C(F)(F)F
InChIInChI=1S/C16H13ClF3N5O3/c17-4-14(27)23-11-6-22-25(7-11)8-13(26)15(28)24-10-2-1-9(5-21)12(3-10)16(18,19)20/h1-3,6-7,13,26H,4,8H2,(H,23,27)(H,24,28)/t13-/m0/s1
InChIKeyWZCZZICEUVTDIV-ZDUSSCGKSA-N
MW415.76 g/mol
LogP1.95
Rot. Bonds6

About (2S)-3-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide

(2S)-3-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide (PubChem CID 167284258) has the molecular formula C16H13ClF3N5O3 and a molecular weight of 415.76 g/mol. Its IUPAC name is (2S)-3-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-3-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
PubChem CID167284258
Molecular FormulaC16H13ClF3N5O3
Molecular Weight415.76 g/mol
Exact Mass415.07
IUPAC Name(2S)-3-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
SMILESN#Cc1ccc(NC(=O)[C@@H](O)Cn2cc(NC(=O)CCl)cn2)cc1C(F)(F)F
InChIInChI=1S/C16H13ClF3N5O3/c17-4-14(27)23-11-6-22-25(7-11)8-13(26)15(28)24-10-2-1-9(5-21)12(3-10)16(18,19)20/h1-3,6-7,13,26H,4,8H2,(H,23,27)(H,24,28)/t13-/m0/s1
InChIKeyWZCZZICEUVTDIV-ZDUSSCGKSA-N
XLogP1.95
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.76
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 69121812
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide
CID 153366055
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 130368990
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-hydroxybutanamide
CID 79193474
acetylene;(2S)-3-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 145175325
(2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide
CID 159924354
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide
CID 107910213
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluoroindol-1-yl)-2-hydroxypropanamide
CID 145175327
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(6-fluoro-2,3-dihydroindol-1-yl)-2-hydroxypropanamide
CID 145175280
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide?
The IUPAC name of (2S)-3-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide (CID 167284258) is (2S)-3-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-3-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-3-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide is N#Cc1ccc(NC(=O)[C@@H](O)Cn2cc(NC(=O)CCl)cn2)cc1C(F)(F)F.
What is the InChIKey of (2S)-3-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide?
The InChIKey is WZCZZICEUVTDIV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13ClF3N5O3/c17-4-14(27)23-11-6-22-25(7-11)8-13(26)15(28)24-10-2-1-9(5-21)12(3-10)16(18,19)20/h1-3,6-7,13,26H,4,8H2,(H,23,27)(H,24,28)/t13-/m0/s1.
What are the key properties of (2S)-3-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide?
(2S)-3-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide has a molecular weight of 415.76 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide is sourced from PubChem (CID 167284258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).