N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(4-methoxyphenyl)sulfonyl-pentylamino]acetamide

C29H31FN4O4S — CID 3993439

IUPACN-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(4-methoxyphenyl)sulfonyl-pentylamino]acetamide
SMILESCCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H31FN4O4S/c1-3-4-8-19-33(39(36,37)26-17-15-25(38-2)16-18-26)21-29(35)31-28-20-27(22-9-6-5-7-10-22)32-34(28)24-13-11-23(30)12-14-24/h5-7,9-18,20H,3-4,8,19,21H2,1-2H3,(H,31,35)
InChIKeySZBSZOINONPCIE-UHFFFAOYSA-N
MW550.66 g/mol
LogP5.51
Rot. Bonds12

About N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(4-methoxyphenyl)sulfonyl-pentylamino]acetamide

N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(4-methoxyphenyl)sulfonyl-pentylamino]acetamide (PubChem CID 3993439) has the molecular formula C29H31FN4O4S and a molecular weight of 550.66 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(4-methoxyphenyl)sulfonyl-pentylamino]acetamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(4-methoxyphenyl)sulfonyl-pentylamino]acetamide
PubChem CID3993439
Molecular FormulaC29H31FN4O4S
Molecular Weight550.66 g/mol
Exact Mass550.21
IUPAC NameN-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(4-methoxyphenyl)sulfonyl-pentylamino]acetamide
SMILESCCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H31FN4O4S/c1-3-4-8-19-33(39(36,37)26-17-15-25(38-2)16-18-26)21-29(35)31-28-20-27(22-9-6-5-7-10-22)32-34(28)24-13-11-23(30)12-14-24/h5-7,9-18,20H,3-4,8,19,21H2,1-2H3,(H,31,35)
InChIKeySZBSZOINONPCIE-UHFFFAOYSA-N
XLogP5.51
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-2-[naphthalen-2-ylsulfonyl(propyl)amino]acetamide
CID 4238725
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylhexanamide
CID 3524886
N-butyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]nonanamide
CID 3579116
2-ethyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide
CID 4302893
N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylmethoxyacetyl)amino]acetamide
CID 3380613
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
2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]acetamide
CID 4027759
N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-3-methoxy-N-pentylbenzamide
CID 3643539
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-propan-2-ylbenzamide
CID 1052090
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide
CID 5175166
N-ethyl-2-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 42731982

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(4-methoxyphenyl)sulfonyl-pentylamino]acetamide?
The IUPAC name of N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(4-methoxyphenyl)sulfonyl-pentylamino]acetamide (CID 3993439) is N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(4-methoxyphenyl)sulfonyl-pentylamino]acetamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(4-methoxyphenyl)sulfonyl-pentylamino]acetamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(4-methoxyphenyl)sulfonyl-pentylamino]acetamide is CCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(4-methoxyphenyl)sulfonyl-pentylamino]acetamide?
The InChIKey is SZBSZOINONPCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O4S/c1-3-4-8-19-33(39(36,37)26-17-15-25(38-2)16-18-26)21-29(35)31-28-20-27(22-9-6-5-7-10-22)32-34(28)24-13-11-23(30)12-14-24/h5-7,9-18,20H,3-4,8,19,21H2,1-2H3,(H,31,35).
What are the key properties of N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(4-methoxyphenyl)sulfonyl-pentylamino]acetamide?
N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(4-methoxyphenyl)sulfonyl-pentylamino]acetamide has a molecular weight of 550.66 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(4-methoxyphenyl)sulfonyl-pentylamino]acetamide is sourced from PubChem (CID 3993439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).