N'-[1-(2-cyanoethyl)pyrazol-3-yl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]oxamide

C17H16F3N5O3 — CID 100767955

IUPACN'-[1-(2-cyanoethyl)pyrazol-3-yl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)Nc2ccn(CCC#N)n2)c(OCC(F)(F)F)c1
InChIInChI=1S/C17H16F3N5O3/c1-11-3-4-12(13(9-11)28-10-17(18,19)20)22-15(26)16(27)23-14-5-8-25(24-14)7-2-6-21/h3-5,8-9H,2,7,10H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyNPLRCXQJKJZMNE-UHFFFAOYSA-N
MW395.34 g/mol
LogP2.62
Rot. Bonds6

About N'-[1-(2-cyanoethyl)pyrazol-3-yl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]oxamide

N'-[1-(2-cyanoethyl)pyrazol-3-yl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]oxamide (PubChem CID 100767955) has the molecular formula C17H16F3N5O3 and a molecular weight of 395.34 g/mol. Its IUPAC name is N'-[1-(2-cyanoethyl)pyrazol-3-yl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]oxamide.

Molecular Properties

Compound NameN'-[1-(2-cyanoethyl)pyrazol-3-yl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]oxamide
PubChem CID100767955
Molecular FormulaC17H16F3N5O3
Molecular Weight395.34 g/mol
Exact Mass395.12
IUPAC NameN'-[1-(2-cyanoethyl)pyrazol-3-yl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)Nc2ccn(CCC#N)n2)c(OCC(F)(F)F)c1
InChIInChI=1S/C17H16F3N5O3/c1-11-3-4-12(13(9-11)28-10-17(18,19)20)22-15(26)16(27)23-14-5-8-25(24-14)7-2-6-21/h3-5,8-9H,2,7,10H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyNPLRCXQJKJZMNE-UHFFFAOYSA-N
XLogP2.62
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 168522088
4-amino-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]butanamide
CID 119302270
2-(2-methoxyethylamino)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide;hydrochloride
CID 119746938
4-acetamido-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 60575123
2-(1-hydroxycyclohexyl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 111331984
3-methoxy-4-methyl-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 60575314
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetohydrazide
CID 35804088
1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(1-cyclopentyl-2,2,2-trifluoroethyl)urea
CID 75522457
N-[1-[(4-cyano-5-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 126740639
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 60575311
N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-3-phenylprop-2-enamide
CID 76869273
1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea
CID 111474236

Frequently Asked Questions

What is the IUPAC name of N'-[1-(2-cyanoethyl)pyrazol-3-yl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]oxamide?
The IUPAC name of N'-[1-(2-cyanoethyl)pyrazol-3-yl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]oxamide (CID 100767955) is N'-[1-(2-cyanoethyl)pyrazol-3-yl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]oxamide.
What is the SMILES notation for N'-[1-(2-cyanoethyl)pyrazol-3-yl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]oxamide?
The canonical SMILES for N'-[1-(2-cyanoethyl)pyrazol-3-yl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]oxamide is Cc1ccc(NC(=O)C(=O)Nc2ccn(CCC#N)n2)c(OCC(F)(F)F)c1.
What is the InChIKey of N'-[1-(2-cyanoethyl)pyrazol-3-yl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]oxamide?
The InChIKey is NPLRCXQJKJZMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O3/c1-11-3-4-12(13(9-11)28-10-17(18,19)20)22-15(26)16(27)23-14-5-8-25(24-14)7-2-6-21/h3-5,8-9H,2,7,10H2,1H3,(H,22,26)(H,23,24,27).
What are the key properties of N'-[1-(2-cyanoethyl)pyrazol-3-yl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]oxamide?
N'-[1-(2-cyanoethyl)pyrazol-3-yl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]oxamide has a molecular weight of 395.34 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(2-cyanoethyl)pyrazol-3-yl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]oxamide is sourced from PubChem (CID 100767955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).