N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide

C24H26ClFN6O — CID 42991252

IUPACN-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H26ClFN6O/c1-18-22(24(25)32(29-18)21-9-7-19(26)8-10-21)17-27-28-23(33)11-12-30-13-15-31(16-14-30)20-5-3-2-4-6-20/h2-10,17H,11-16H2,1H3,(H,28,33)/b27-17+
InChIKeyLPHKEMPTFRSWTE-WPWMEQJKSA-N
MW468.96 g/mol
LogP3.64
Rot. Bonds7

About N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide

N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide (PubChem CID 42991252) has the molecular formula C24H26ClFN6O and a molecular weight of 468.96 g/mol. Its IUPAC name is N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
PubChem CID42991252
Molecular FormulaC24H26ClFN6O
Molecular Weight468.96 g/mol
Exact Mass468.18
IUPAC NameN-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H26ClFN6O/c1-18-22(24(25)32(29-18)21-9-7-19(26)8-10-21)17-27-28-23(33)11-12-30-13-15-31(16-14-30)20-5-3-2-4-6-20/h2-10,17H,11-16H2,1H3,(H,28,33)/b27-17+
InChIKeyLPHKEMPTFRSWTE-WPWMEQJKSA-N
XLogP3.64
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(4-fluorophenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 2692829
N-[2-[2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-fluorobenzamide
CID 5023705
N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 16555946
N-(benzylideneamino)-3-(4-phenylpiperazin-1-yl)propanamide
CID 2692809
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-chlorophenyl)acetamide
CID 7334401
N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 8005059
2-(benzotriazol-1-yl)-N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]acetamide
CID 2359228
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
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]cyclopropanecarboxamide
CID 6907935
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 5438565

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
The IUPAC name of N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide (CID 42991252) is N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)CCN1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
The InChIKey is LPHKEMPTFRSWTE-WPWMEQJKSA-N. The full InChI is InChI=1S/C24H26ClFN6O/c1-18-22(24(25)32(29-18)21-9-7-19(26)8-10-21)17-27-28-23(33)11-12-30-13-15-31(16-14-30)20-5-3-2-4-6-20/h2-10,17H,11-16H2,1H3,(H,28,33)/b27-17+.
What are the key properties of N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide has a molecular weight of 468.96 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide is sourced from PubChem (CID 42991252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).