1-(6-chloro-2-pyridinyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H21ClF3N5O — CID 91584626

IUPAC1-(6-chloro-2-pyridinyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCN(CCNC(=O)c1cnn(-c2cccc(Cl)n2)c1C(F)(F)F)c1cccc(C)c1
InChIInChI=1S/C21H21ClF3N5O/c1-3-29(15-7-4-6-14(2)12-15)11-10-26-20(31)16-13-27-30(19(16)21(23,24)25)18-9-5-8-17(22)28-18/h4-9,12-13H,3,10-11H2,1-2H3,(H,26,31)
InChIKeyUZXQDNNVZGXBMR-UHFFFAOYSA-N
MW451.88 g/mol
LogP4.50
Rot. Bonds7

About 1-(6-chloro-2-pyridinyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(6-chloro-2-pyridinyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 91584626) has the molecular formula C21H21ClF3N5O and a molecular weight of 451.88 g/mol. Its IUPAC name is 1-(6-chloro-2-pyridinyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(6-chloro-2-pyridinyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID91584626
Molecular FormulaC21H21ClF3N5O
Molecular Weight451.88 g/mol
Exact Mass451.14
IUPAC Name1-(6-chloro-2-pyridinyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCN(CCNC(=O)c1cnn(-c2cccc(Cl)n2)c1C(F)(F)F)c1cccc(C)c1
InChIInChI=1S/C21H21ClF3N5O/c1-3-29(15-7-4-6-14(2)12-15)11-10-26-20(31)16-13-27-30(19(16)21(23,24)25)18-9-5-8-17(22)28-18/h4-9,12-13H,3,10-11H2,1-2H3,(H,26,31)
InChIKeyUZXQDNNVZGXBMR-UHFFFAOYSA-N
XLogP4.50
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.88
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91357633
N-[3-(N-ethylanilino)propyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112813848
1-(3-chlorophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 32535150
1-(2-fluorophenyl)-N-[2-(N-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112813879
1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33123277
N-[2-(dimethylamino)ethyl]-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167942369
2,4-dichloro-N-[2-[[2-[2-(N-ethyl-3-methylanilino)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 46673965
6-benzyl-N-[3-(N-ethyl-3-methylanilino)propyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3393283
N-[2-(N-ethyl-3-methylanilino)ethyl]furan-2-carboxamide
CID 51193709
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(N-ethyl-3-methylanilino)ethyl]acetamide
CID 46532633
N-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(methylamino)propanamide
CID 119831783
N-[2-(N-ethyl-3-methylanilino)ethyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 47018637

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-pyridinyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(6-chloro-2-pyridinyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 91584626) is 1-(6-chloro-2-pyridinyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(6-chloro-2-pyridinyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(6-chloro-2-pyridinyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CCN(CCNC(=O)c1cnn(-c2cccc(Cl)n2)c1C(F)(F)F)c1cccc(C)c1.
What is the InChIKey of 1-(6-chloro-2-pyridinyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is UZXQDNNVZGXBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N5O/c1-3-29(15-7-4-6-14(2)12-15)11-10-26-20(31)16-13-27-30(19(16)21(23,24)25)18-9-5-8-17(22)28-18/h4-9,12-13H,3,10-11H2,1-2H3,(H,26,31).
What are the key properties of 1-(6-chloro-2-pyridinyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(6-chloro-2-pyridinyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 451.88 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-pyridinyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 91584626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).