N-butyl-N-[2-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-nitrobenzamide

C25H27ClN4O5 — CID 4039210

IUPACN-butyl-N-[2-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-nitrobenzamide
SMILESCCCCN(CC(=O)c1c(C(C)C)[nH]n(-c2ccc(Cl)cc2)c1=O)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H27ClN4O5/c1-4-5-14-28(24(32)17-6-10-20(11-7-17)30(34)35)15-21(31)22-23(16(2)3)27-29(25(22)33)19-12-8-18(26)9-13-19/h6-13,16,27H,4-5,14-15H2,1-3H3
InChIKeyVFZZPUCZXBIRQY-UHFFFAOYSA-N
MW498.97 g/mol
LogP4.98
Rot. Bonds10

About N-butyl-N-[2-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-nitrobenzamide

N-butyl-N-[2-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-nitrobenzamide (PubChem CID 4039210) has the molecular formula C25H27ClN4O5 and a molecular weight of 498.97 g/mol. Its IUPAC name is N-butyl-N-[2-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-butyl-N-[2-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-nitrobenzamide
PubChem CID4039210
Molecular FormulaC25H27ClN4O5
Molecular Weight498.97 g/mol
Exact Mass498.17
IUPAC NameN-butyl-N-[2-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-nitrobenzamide
SMILESCCCCN(CC(=O)c1c(C(C)C)[nH]n(-c2ccc(Cl)cc2)c1=O)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H27ClN4O5/c1-4-5-14-28(24(32)17-6-10-20(11-7-17)30(34)35)15-21(31)22-23(16(2)3)27-29(25(22)33)19-12-8-18(26)9-13-19/h6-13,16,27H,4-5,14-15H2,1-3H3
InChIKeyVFZZPUCZXBIRQY-UHFFFAOYSA-N
XLogP4.98
TPSA118.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 54.98
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,4-dibutyl-N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide
CID 3946471
N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-pentyl-N-propylbenzamide
CID 3931178
N-butyl-4-chloro-N-[2-[2-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]benzamide
CID 3992944
2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid
CID 117124267
N-ethyl-N-heptyl-4-nitrobenzamide
CID 91721036
3,4-dichloro-N-[2-[2-(4-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide
CID 5025227
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
N-butyl-4-[(4-nitrophenyl)diazenyl]-N-propylbenzamide
CID 71438380
N-(2-chloroethyl)-N-ethyl-4-nitrobenzamide
CID 63395548
4-chloro-N-ethyl-N-octylbenzamide
CID 91716392
N-butyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 4265877
N,4-dibutyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide
CID 5022659

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-nitrobenzamide?
The IUPAC name of N-butyl-N-[2-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-nitrobenzamide (CID 4039210) is N-butyl-N-[2-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-nitrobenzamide.
What is the SMILES notation for N-butyl-N-[2-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-nitrobenzamide?
The canonical SMILES for N-butyl-N-[2-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-nitrobenzamide is CCCCN(CC(=O)c1c(C(C)C)[nH]n(-c2ccc(Cl)cc2)c1=O)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-butyl-N-[2-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-nitrobenzamide?
The InChIKey is VFZZPUCZXBIRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O5/c1-4-5-14-28(24(32)17-6-10-20(11-7-17)30(34)35)15-21(31)22-23(16(2)3)27-29(25(22)33)19-12-8-18(26)9-13-19/h6-13,16,27H,4-5,14-15H2,1-3H3.
What are the key properties of N-butyl-N-[2-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-nitrobenzamide?
N-butyl-N-[2-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 498.97 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 4039210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).