4-[(1S)-1-[amino-[1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]-N-oxobenzamide

C22H20F3N5O4 — CID 122677928

IUPAC4-[(1S)-1-[amino-[1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]-N-oxobenzamide
SMILESCc1nn(C)c(Oc2ccc(C(F)(F)F)cc2)c1C(=O)N(N)[C@@H](C)c1ccc(C(=O)N=O)cc1
InChIInChI=1S/C22H20F3N5O4/c1-12-18(20(32)30(26)13(2)14-4-6-15(7-5-14)19(31)28-33)21(29(3)27-12)34-17-10-8-16(9-11-17)22(23,24)25/h4-11,13H,26H2,1-3H3/t13-/m0/s1
InChIKeyDWHQRVUVGITKOP-ZDUSSCGKSA-N
MW475.43 g/mol
LogP4.52
Rot. Bonds6

About 4-[(1S)-1-[amino-[1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]-N-oxobenzamide

4-[(1S)-1-[amino-[1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]-N-oxobenzamide (PubChem CID 122677928) has the molecular formula C22H20F3N5O4 and a molecular weight of 475.43 g/mol. Its IUPAC name is 4-[(1S)-1-[amino-[1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]-N-oxobenzamide.

Molecular Properties

Compound Name4-[(1S)-1-[amino-[1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]-N-oxobenzamide
PubChem CID122677928
Molecular FormulaC22H20F3N5O4
Molecular Weight475.43 g/mol
Exact Mass475.15
IUPAC Name4-[(1S)-1-[amino-[1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]-N-oxobenzamide
SMILESCc1nn(C)c(Oc2ccc(C(F)(F)F)cc2)c1C(=O)N(N)[C@@H](C)c1ccc(C(=O)N=O)cc1
InChIInChI=1S/C22H20F3N5O4/c1-12-18(20(32)30(26)13(2)14-4-6-15(7-5-14)19(31)28-33)21(29(3)27-12)34-17-10-8-16(9-11-17)22(23,24)25/h4-11,13H,26H2,1-3H3/t13-/m0/s1
InChIKeyDWHQRVUVGITKOP-ZDUSSCGKSA-N
XLogP4.52
TPSA119.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid
CID 2774290
N-[(1S)-1-(4-acetylphenyl)ethyl]-5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carboxamide;N-[(1S)-1-(4-acetylphenyl)ethyl]-1,3-dimethyl-5-(4-methylphenoxy)pyrazole-4-carboxamide;N-[(1S)-1-(4-acetylphenyl)ethyl]-1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carboxamide;N-[(1S)-1-(4-acetylphenyl)ethyl]-1-methyl-3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carboxamide
CID 161491846
4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzoic acid
CID 86811269
N'-ethyl-N'-[1-[4-(trifluoromethyl)phenyl]ethyl]oxamide
CID 169111183
1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid
CID 43807116
methyl 4-[(1S)-1-[[5-[4-(1,1-difluoroethyl)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156846002
4-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)-(methylideneamino)oxymethyl]benzoic acid
CID 57124249
1-hydroxy-1-[1-[4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]ethyl]urea
CID 19868741
2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone
CID 58764946
[4-(trifluoromethyl)phenyl] 3-amino-1-methylpyrazole-5-carboxylate
CID 117218388
N-methyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 146305988
(Z)-1-[amino-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]ethene-1,2-diamine;ethane
CID 144730879

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[amino-[1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]-N-oxobenzamide?
The IUPAC name of 4-[(1S)-1-[amino-[1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]-N-oxobenzamide (CID 122677928) is 4-[(1S)-1-[amino-[1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]-N-oxobenzamide.
What is the SMILES notation for 4-[(1S)-1-[amino-[1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]-N-oxobenzamide?
The canonical SMILES for 4-[(1S)-1-[amino-[1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]-N-oxobenzamide is Cc1nn(C)c(Oc2ccc(C(F)(F)F)cc2)c1C(=O)N(N)[C@@H](C)c1ccc(C(=O)N=O)cc1.
What is the InChIKey of 4-[(1S)-1-[amino-[1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]-N-oxobenzamide?
The InChIKey is DWHQRVUVGITKOP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20F3N5O4/c1-12-18(20(32)30(26)13(2)14-4-6-15(7-5-14)19(31)28-33)21(29(3)27-12)34-17-10-8-16(9-11-17)22(23,24)25/h4-11,13H,26H2,1-3H3/t13-/m0/s1.
What are the key properties of 4-[(1S)-1-[amino-[1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]-N-oxobenzamide?
4-[(1S)-1-[amino-[1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]-N-oxobenzamide has a molecular weight of 475.43 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[amino-[1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]-N-oxobenzamide is sourced from PubChem (CID 122677928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).