2-(benzotriazol-1-yl)-N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]acetamide

C19H15ClFN7O — CID 2359228

IUPAC2-(benzotriazol-1-yl)-N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]acetamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C=NNC(=O)Cn1nnc2ccccc21
InChIInChI=1S/C19H15ClFN7O/c1-12-15(19(20)28(25-12)14-8-6-13(21)7-9-14)10-22-24-18(29)11-27-17-5-3-2-4-16(17)23-26-27/h2-10H,11H2,1H3,(H,24,29)
InChIKeyWTVXQOXDVDTODE-UHFFFAOYSA-N
MW411.83 g/mol
LogP2.87
Rot. Bonds5

About 2-(benzotriazol-1-yl)-N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]acetamide

2-(benzotriazol-1-yl)-N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]acetamide (PubChem CID 2359228) has the molecular formula C19H15ClFN7O and a molecular weight of 411.83 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]acetamide
PubChem CID2359228
Molecular FormulaC19H15ClFN7O
Molecular Weight411.83 g/mol
Exact Mass411.10
IUPAC Name2-(benzotriazol-1-yl)-N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]acetamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C=NNC(=O)Cn1nnc2ccccc21
InChIInChI=1S/C19H15ClFN7O/c1-12-15(19(20)28(25-12)14-8-6-13(21)7-9-14)10-22-24-18(29)11-27-17-5-3-2-4-16(17)23-26-27/h2-10H,11H2,1H3,(H,24,29)
InChIKeyWTVXQOXDVDTODE-UHFFFAOYSA-N
XLogP2.87
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.83
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 5412735
N-[2-[2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-fluorobenzamide
CID 5023705
N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 8005059
N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 42991252
N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 46662584
N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)acetamide
CID 6893283
2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 689343
2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 4987326
N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 2344277
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 6901798
2-(benzotriazol-1-yl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide
CID 35593189
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-chlorophenyl)acetamide
CID 7334401

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]acetamide (CID 2359228) is 2-(benzotriazol-1-yl)-N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]acetamide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C=NNC(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]acetamide?
The InChIKey is WTVXQOXDVDTODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN7O/c1-12-15(19(20)28(25-12)14-8-6-13(21)7-9-14)10-22-24-18(29)11-27-17-5-3-2-4-16(17)23-26-27/h2-10H,11H2,1H3,(H,24,29).
What are the key properties of 2-(benzotriazol-1-yl)-N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]acetamide?
2-(benzotriazol-1-yl)-N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]acetamide has a molecular weight of 411.83 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]acetamide is sourced from PubChem (CID 2359228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).