1-methyl-N-(2-morpholin-4-ylethyl)-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyrazole-3-carboxamide

C20H21F3N4O2 — CID 46847737

IUPAC1-methyl-N-(2-morpholin-4-ylethyl)-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCN2CCOCC2)cc1C#Cc1ccccc1C(F)(F)F
InChIInChI=1S/C20H21F3N4O2/c1-26-16(7-6-15-4-2-3-5-17(15)20(21,22)23)14-18(25-26)19(28)24-8-9-27-10-12-29-13-11-27/h2-5,14H,8-13H2,1H3,(H,24,28)
InChIKeyOEDAOSJJLSXCTJ-UHFFFAOYSA-N
MW406.41 g/mol
LogP1.90
Rot. Bonds4

About 1-methyl-N-(2-morpholin-4-ylethyl)-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyrazole-3-carboxamide

1-methyl-N-(2-morpholin-4-ylethyl)-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyrazole-3-carboxamide (PubChem CID 46847737) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 1-methyl-N-(2-morpholin-4-ylethyl)-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(2-morpholin-4-ylethyl)-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyrazole-3-carboxamide
PubChem CID46847737
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name1-methyl-N-(2-morpholin-4-ylethyl)-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCN2CCOCC2)cc1C#Cc1ccccc1C(F)(F)F
InChIInChI=1S/C20H21F3N4O2/c1-26-16(7-6-15-4-2-3-5-17(15)20(21,22)23)14-18(25-26)19(28)24-8-9-27-10-12-29-13-11-27/h2-5,14H,8-13H2,1H3,(H,24,28)
InChIKeyOEDAOSJJLSXCTJ-UHFFFAOYSA-N
XLogP1.90
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-[2-(4-methylphenyl)ethynyl]-N-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide
CID 46847550
2,2-dimethyl-N-(2-morpholin-4-ylethyl)-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108960459
N-(2-morpholin-4-ylethyl)-2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-4-carboxamide
CID 46114179
N-(2-morpholin-4-ylethyl)-5-[2-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109229551
N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 977791
1-methyl-N-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide
CID 19262651
1-methyl-5-(4-methylphenyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]pyrazole-3-carboxamide
CID 110305501
6-(N-ethylanilino)-N-(2-morpholin-4-ylethyl)pyridazine-3-carboxamide
CID 109115714
5-tert-butyl-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19466422
N-(2-morpholin-4-ylethyl)-6-[2-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109154183
N-(2-morpholin-4-ylethyl)-3-[2-(trifluoromethyl)anilino]propanamide
CID 109016632
N-(2-morpholin-4-ylethyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 51253349

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(2-morpholin-4-ylethyl)-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-N-(2-morpholin-4-ylethyl)-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyrazole-3-carboxamide (CID 46847737) is 1-methyl-N-(2-morpholin-4-ylethyl)-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-(2-morpholin-4-ylethyl)-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-(2-morpholin-4-ylethyl)-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyrazole-3-carboxamide is Cn1nc(C(=O)NCCN2CCOCC2)cc1C#Cc1ccccc1C(F)(F)F.
What is the InChIKey of 1-methyl-N-(2-morpholin-4-ylethyl)-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyrazole-3-carboxamide?
The InChIKey is OEDAOSJJLSXCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-26-16(7-6-15-4-2-3-5-17(15)20(21,22)23)14-18(25-26)19(28)24-8-9-27-10-12-29-13-11-27/h2-5,14H,8-13H2,1H3,(H,24,28).
What are the key properties of 1-methyl-N-(2-morpholin-4-ylethyl)-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyrazole-3-carboxamide?
1-methyl-N-(2-morpholin-4-ylethyl)-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyrazole-3-carboxamide has a molecular weight of 406.41 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(2-morpholin-4-ylethyl)-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]pyrazole-3-carboxamide is sourced from PubChem (CID 46847737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).