N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-fluoroanilino)acetamide

C20H18Cl2FN5O — CID 6905353

IUPACN-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-fluoroanilino)acetamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=N/NC(=O)CNc1ccccc1F
InChIInChI=1S/C20H18Cl2FN5O/c1-13-16(20(22)28(27-13)12-14-6-8-15(21)9-7-14)10-25-26-19(29)11-24-18-5-3-2-4-17(18)23/h2-10,24H,11-12H2,1H3,(H,26,29)/b25-10+
InChIKeyLOXAKXFPJUGMEY-KIBLKLHPSA-N
MW434.30 g/mol
LogP4.25
Rot. Bonds7

About N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-fluoroanilino)acetamide

N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-fluoroanilino)acetamide (PubChem CID 6905353) has the molecular formula C20H18Cl2FN5O and a molecular weight of 434.30 g/mol. Its IUPAC name is N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-fluoroanilino)acetamide.

Molecular Properties

Compound NameN-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-fluoroanilino)acetamide
PubChem CID6905353
Molecular FormulaC20H18Cl2FN5O
Molecular Weight434.30 g/mol
Exact Mass433.09
IUPAC NameN-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-fluoroanilino)acetamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=N/NC(=O)CNc1ccccc1F
InChIInChI=1S/C20H18Cl2FN5O/c1-13-16(20(22)28(27-13)12-14-6-8-15(21)9-7-14)10-25-26-19(29)11-24-18-5-3-2-4-17(18)23/h2-10,24H,11-12H2,1H3,(H,26,29)/b25-10+
InChIKeyLOXAKXFPJUGMEY-KIBLKLHPSA-N
XLogP4.25
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 54.25
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

(3-chloro-2-methylphenyl)[2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl]amine
CID 703700
N-(4-chlorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 1129678
2-(4-chlorophenyl)-N'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]acetohydrazide
CID 6875136
N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 6906806
N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 6907378
2-chloro-N-(2-{(2E)-2-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]hydrazino}-2-oxoethyl)benzamide
CID 20846835
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
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[[2-(dimethylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 25107290
2-(6-Chloro-1H-indazol-1-YL)-N-[(4-fluorophenyl)methyl]acetamide
CID 16016614
N-(3-chloro-4-fluorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
CID 1129688
N-(5-chloro-2-methylphenyl)-2-(4,5,6,7-tetrahydro-2H-indazol-2-yl)acetamide
CID 5307659

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-fluoroanilino)acetamide?
The IUPAC name of N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-fluoroanilino)acetamide (CID 6905353) is N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-fluoroanilino)acetamide.
What is the SMILES notation for N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-fluoroanilino)acetamide?
The canonical SMILES for N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-fluoroanilino)acetamide is Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=N/NC(=O)CNc1ccccc1F.
What is the InChIKey of N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-fluoroanilino)acetamide?
The InChIKey is LOXAKXFPJUGMEY-KIBLKLHPSA-N. The full InChI is InChI=1S/C20H18Cl2FN5O/c1-13-16(20(22)28(27-13)12-14-6-8-15(21)9-7-14)10-25-26-19(29)11-24-18-5-3-2-4-17(18)23/h2-10,24H,11-12H2,1H3,(H,26,29)/b25-10+.
What are the key properties of N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-fluoroanilino)acetamide?
N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-fluoroanilino)acetamide has a molecular weight of 434.30 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-fluoroanilino)acetamide is sourced from PubChem (CID 6905353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).