N-(1-cyclohexyl-4-phenylpyrazol-5-yl)-4-nitrobenzamide

C22H22N4O3 — CID 70907199

IUPACN-(1-cyclohexyl-4-phenylpyrazol-5-yl)-4-nitrobenzamide
SMILESO=C(Nc1c(-c2ccccc2)cnn1C1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22N4O3/c27-22(17-11-13-19(14-12-17)26(28)29)24-21-20(16-7-3-1-4-8-16)15-23-25(21)18-9-5-2-6-10-18/h1,3-4,7-8,11-15,18H,2,5-6,9-10H2,(H,24,27)
InChIKeyPVBKHLVMCKMAMR-UHFFFAOYSA-N
MW390.44 g/mol
LogP5.22
Rot. Bonds5

About N-(1-cyclohexyl-4-phenylpyrazol-5-yl)-4-nitrobenzamide

N-(1-cyclohexyl-4-phenylpyrazol-5-yl)-4-nitrobenzamide (PubChem CID 70907199) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(1-cyclohexyl-4-phenylpyrazol-5-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1-cyclohexyl-4-phenylpyrazol-5-yl)-4-nitrobenzamide
PubChem CID70907199
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-(1-cyclohexyl-4-phenylpyrazol-5-yl)-4-nitrobenzamide
SMILESO=C(Nc1c(-c2ccccc2)cnn1C1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22N4O3/c27-22(17-11-13-19(14-12-17)26(28)29)24-21-20(16-7-3-1-4-8-16)15-23-25(21)18-9-5-2-6-10-18/h1,3-4,7-8,11-15,18H,2,5-6,9-10H2,(H,24,27)
InChIKeyPVBKHLVMCKMAMR-UHFFFAOYSA-N
XLogP5.22
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,4-diphenylpyrazol-5-yl)-4-nitrobenzamide
CID 11523834
1-cyclohexyl-2-(4-nitrophenyl)-N-phenylbenzimidazole-5-carboxamide
CID 155817107
N-(2-cyclohexylpyrazol-3-yl)benzamide
CID 51145839
N-cyclododecyl-4-nitrobenzamide
CID 19168070
4-nitro-N-[6-[(4-nitrobenzoyl)amino]-2-pyridinyl]benzamide
CID 4320566
2-[(4-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide
CID 3357190
methyl 3-[(2-cyclohexylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate
CID 51145863
N'-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-4-nitrobenzohydrazide
CID 46663645
4-nitro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 121145194
N-[3-(4-nitrophenyl)phenyl]benzamide
CID 170346171
1-methyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylic acid
CID 19406253
N-(2-cyclohexylpyrazol-3-yl)-2-(4-nitrophenoxy)acetamide
CID 78772045

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexyl-4-phenylpyrazol-5-yl)-4-nitrobenzamide?
The IUPAC name of N-(1-cyclohexyl-4-phenylpyrazol-5-yl)-4-nitrobenzamide (CID 70907199) is N-(1-cyclohexyl-4-phenylpyrazol-5-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(1-cyclohexyl-4-phenylpyrazol-5-yl)-4-nitrobenzamide?
The canonical SMILES for N-(1-cyclohexyl-4-phenylpyrazol-5-yl)-4-nitrobenzamide is O=C(Nc1c(-c2ccccc2)cnn1C1CCCCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(1-cyclohexyl-4-phenylpyrazol-5-yl)-4-nitrobenzamide?
The InChIKey is PVBKHLVMCKMAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-22(17-11-13-19(14-12-17)26(28)29)24-21-20(16-7-3-1-4-8-16)15-23-25(21)18-9-5-2-6-10-18/h1,3-4,7-8,11-15,18H,2,5-6,9-10H2,(H,24,27).
What are the key properties of N-(1-cyclohexyl-4-phenylpyrazol-5-yl)-4-nitrobenzamide?
N-(1-cyclohexyl-4-phenylpyrazol-5-yl)-4-nitrobenzamide has a molecular weight of 390.44 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexyl-4-phenylpyrazol-5-yl)-4-nitrobenzamide is sourced from PubChem (CID 70907199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).