N-(2-cyanoethyl)-1-(oxan-2-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide

C20H20F3N5O3 — CID 68985132

IUPACN-(2-cyanoethyl)-1-(oxan-2-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide
SMILESN#CCCNC(=O)c1nn(C2CCCCO2)cc1NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N5O3/c21-20(22,23)14-7-5-13(6-8-14)18(29)26-15-12-28(16-4-1-2-11-31-16)27-17(15)19(30)25-10-3-9-24/h5-8,12,16H,1-4,10-11H2,(H,25,30)(H,26,29)
InChIKeyIIDHTDJMZNCOOM-UHFFFAOYSA-N
MW435.41 g/mol
LogP3.50
Rot. Bonds6

About N-(2-cyanoethyl)-1-(oxan-2-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide

N-(2-cyanoethyl)-1-(oxan-2-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide (PubChem CID 68985132) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is N-(2-cyanoethyl)-1-(oxan-2-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-1-(oxan-2-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide
PubChem CID68985132
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC NameN-(2-cyanoethyl)-1-(oxan-2-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide
SMILESN#CCCNC(=O)c1nn(C2CCCCO2)cc1NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N5O3/c21-20(22,23)14-7-5-13(6-8-14)18(29)26-15-12-28(16-4-1-2-11-31-16)27-17(15)19(30)25-10-3-9-24/h5-8,12,16H,1-4,10-11H2,(H,25,30)(H,26,29)
InChIKeyIIDHTDJMZNCOOM-UHFFFAOYSA-N
XLogP3.50
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-4-[(4-methoxybenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxamide
CID 68988425
N-[3-[(2-cyano-2-methylpropyl)carbamoyl]-1-(oxan-2-yl)pyrazol-4-yl]-6-methylpyridine-2-carboxamide
CID 68988412
N-[1-(oxan-2-yl)-3-(2-pyridin-2-ylsulfanylethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide
CID 68986941
5-[[1-(oxan-2-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid
CID 154998920
N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethyl)benzamide
CID 129354391
methyl 1-(oxan-2-yl)-4-(pyridine-3-carbonylamino)pyrazole-3-carboxylate
CID 154998706
ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 156901509
4-(2-cyanoethylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 34298929
N-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide
CID 108924365
N-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 43013842
N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 108537709
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 108922184

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-1-(oxan-2-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-1-(oxan-2-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide (CID 68985132) is N-(2-cyanoethyl)-1-(oxan-2-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-1-(oxan-2-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-1-(oxan-2-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide is N#CCCNC(=O)c1nn(C2CCCCO2)cc1NC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(2-cyanoethyl)-1-(oxan-2-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide?
The InChIKey is IIDHTDJMZNCOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c21-20(22,23)14-7-5-13(6-8-14)18(29)26-15-12-28(16-4-1-2-11-31-16)27-17(15)19(30)25-10-3-9-24/h5-8,12,16H,1-4,10-11H2,(H,25,30)(H,26,29).
What are the key properties of N-(2-cyanoethyl)-1-(oxan-2-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide?
N-(2-cyanoethyl)-1-(oxan-2-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide has a molecular weight of 435.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-1-(oxan-2-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide is sourced from PubChem (CID 68985132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).