N-butyl-2-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]propanamide

C24H26ClFN4O2 — CID 42732632

IUPACN-butyl-2-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]propanamide
SMILESCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)C(C)Cl
InChIInChI=1S/C24H26ClFN4O2/c1-3-4-14-29(24(32)17(2)25)16-23(31)27-22-15-21(18-8-6-5-7-9-18)28-30(22)20-12-10-19(26)11-13-20/h5-13,15,17H,3-4,14,16H2,1-2H3,(H,27,31)
InChIKeyKDTGJUWDANBAHH-UHFFFAOYSA-N
MW456.95 g/mol
LogP4.87
Rot. Bonds9

About N-butyl-2-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]propanamide

N-butyl-2-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]propanamide (PubChem CID 42732632) has the molecular formula C24H26ClFN4O2 and a molecular weight of 456.95 g/mol. Its IUPAC name is N-butyl-2-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]propanamide.

Molecular Properties

Compound NameN-butyl-2-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]propanamide
PubChem CID42732632
Molecular FormulaC24H26ClFN4O2
Molecular Weight456.95 g/mol
Exact Mass456.17
IUPAC NameN-butyl-2-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]propanamide
SMILESCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)C(C)Cl
InChIInChI=1S/C24H26ClFN4O2/c1-3-4-14-29(24(32)17(2)25)16-23(31)27-22-15-21(18-8-6-5-7-9-18)28-30(22)20-12-10-19(26)11-13-20/h5-13,15,17H,3-4,14,16H2,1-2H3,(H,27,31)
InChIKeyKDTGJUWDANBAHH-UHFFFAOYSA-N
XLogP4.87
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propylpropanamide
CID 1062343
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylhexanamide
CID 3524886
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methyl-N-propylbutanamide
CID 4024168
2-[(2-fluorophenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3491735
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclopentanecarboxamide
CID 3476265
N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-pentyl-2,2-diphenylacetamide
CID 5107189
N-butyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 4265877
N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-4-fluoro-N-propylbenzamide
CID 42732051
N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylmethoxyacetyl)amino]acetamide
CID 3380613
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methyl-N-(3-methylbutyl)butanamide
CID 3972120
2-fluoro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
CID 1052048
N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methylpropanamide
CID 4654805

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]propanamide?
The IUPAC name of N-butyl-2-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]propanamide (CID 42732632) is N-butyl-2-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]propanamide.
What is the SMILES notation for N-butyl-2-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]propanamide?
The canonical SMILES for N-butyl-2-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]propanamide is CCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)C(C)Cl.
What is the InChIKey of N-butyl-2-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]propanamide?
The InChIKey is KDTGJUWDANBAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O2/c1-3-4-14-29(24(32)17(2)25)16-23(31)27-22-15-21(18-8-6-5-7-9-18)28-30(22)20-12-10-19(26)11-13-20/h5-13,15,17H,3-4,14,16H2,1-2H3,(H,27,31).
What are the key properties of N-butyl-2-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]propanamide?
N-butyl-2-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]propanamide has a molecular weight of 456.95 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]propanamide is sourced from PubChem (CID 42732632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).