N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide

C31H24FN5O4 — CID 4304449

IUPACN-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
SMILESO=C(CN(Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C31H24FN5O4/c32-25-13-17-26(18-14-25)36-29(19-28(34-36)23-9-5-2-6-10-23)33-30(38)21-35(20-22-7-3-1-4-8-22)31(39)24-11-15-27(16-12-24)37(40)41/h1-19H,20-21H2,(H,33,38)
InChIKeyMGRJYKTVAYIKLV-UHFFFAOYSA-N
MW549.56 g/mol
LogP5.87
Rot. Bonds9

About N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide

N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide (PubChem CID 4304449) has the molecular formula C31H24FN5O4 and a molecular weight of 549.56 g/mol. Its IUPAC name is N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
PubChem CID4304449
Molecular FormulaC31H24FN5O4
Molecular Weight549.56 g/mol
Exact Mass549.18
IUPAC NameN-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
SMILESO=C(CN(Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C31H24FN5O4/c32-25-13-17-26(18-14-25)36-29(19-28(34-36)23-9-5-2-6-10-23)33-30(38)21-35(20-22-7-3-1-4-8-22)31(39)24-11-15-27(16-12-24)37(40)41/h1-19H,20-21H2,(H,33,38)
InChIKeyMGRJYKTVAYIKLV-UHFFFAOYSA-N
XLogP5.87
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-diphenyl-1H-pyrazolo-5-yl)-4-nitrobenzamide
CID 11610682
VU-1545
CID 11625520
N-[(4S,5S)-3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 155937487
n-(1,3-Diphenyl-1h-pyrazol-5-yl)-4-fluorobenzamide
CID 11164167
3-nitro-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
CID 11625160
VU-71
CID 11523834
N-(1,3-diphenyl-1H-pyrazol-5-yl)-3,4-difluorobenzamide
CID 11222596
4-(4-methylpiperazin-1-yl)-N-[5-[4-(phenylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide
CID 70654476
US12409171, Name RG-0007413
CID 155415365
US12409171, Name RG-0008875
CID 155424234
N-[3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 155424329
US12409171, Name RG-0014139
CID 155424551

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide?
The IUPAC name of N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide (CID 4304449) is N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide.
What is the SMILES notation for N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide?
The canonical SMILES for N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide is O=C(CN(Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1.
What is the InChIKey of N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide?
The InChIKey is MGRJYKTVAYIKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5O4/c32-25-13-17-26(18-14-25)36-29(19-28(34-36)23-9-5-2-6-10-23)33-30(38)21-35(20-22-7-3-1-4-8-22)31(39)24-11-15-27(16-12-24)37(40)41/h1-19H,20-21H2,(H,33,38).
What are the key properties of N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide?
N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 549.56 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 4304449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).