N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide

C21H19ClF3N5O — CID 6906806

IUPACN-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=N/NC(=O)CNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19ClF3N5O/c1-14-18(20(22)30(29-14)13-15-6-3-2-4-7-15)11-27-28-19(31)12-26-17-9-5-8-16(10-17)21(23,24)25/h2-11,26H,12-13H2,1H3,(H,28,31)/b27-11+
InChIKeyRHETVRFFCYIAJA-LUOAPIJWSA-N
MW449.86 g/mol
LogP4.47
Rot. Bonds7

About N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide

N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide (PubChem CID 6906806) has the molecular formula C21H19ClF3N5O and a molecular weight of 449.86 g/mol. Its IUPAC name is N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
PubChem CID6906806
Molecular FormulaC21H19ClF3N5O
Molecular Weight449.86 g/mol
Exact Mass449.12
IUPAC NameN-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=N/NC(=O)CNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19ClF3N5O/c1-14-18(20(22)30(29-14)13-15-6-3-2-4-7-15)11-27-28-19(31)12-26-17-9-5-8-16(10-17)21(23,24)25/h2-11,26H,12-13H2,1H3,(H,28,31)/b27-11+
InChIKeyRHETVRFFCYIAJA-LUOAPIJWSA-N
XLogP4.47
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethylpyrazolyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 856236
1-[4-(4-Chloro-3-methyl-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070993
N-(4-chlorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 1129678
2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(3-methylphenyl)acetamide
CID 4766015
N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-fluoroanilino)acetamide
CID 6905353
N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 6907378
N-(2,4-dichlorobenzyl)-2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetamide
CID 1224543
N-(3-chlorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
CID 1129680
2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-1-(4-m-tolyl-piperazin-1-yl)-ethanone
CID 21071106
2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-1-(4-p-tolyl-piperazin-1-yl)-ethanone
CID 21071108
N-(3-chloro-4-fluorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
CID 1129688
1-benzyl-3-(tert-butyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbohydrazide
CID 2812507

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide (CID 6906806) is N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide is Cc1nn(Cc2ccccc2)c(Cl)c1/C=N/NC(=O)CNc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
The InChIKey is RHETVRFFCYIAJA-LUOAPIJWSA-N. The full InChI is InChI=1S/C21H19ClF3N5O/c1-14-18(20(22)30(29-14)13-15-6-3-2-4-7-15)11-27-28-19(31)12-26-17-9-5-8-16(10-17)21(23,24)25/h2-11,26H,12-13H2,1H3,(H,28,31)/b27-11+.
What are the key properties of N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide has a molecular weight of 449.86 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 6906806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).