4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide

C23H23N5O4 — CID 28547841

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H23N5O4/c1-15-22(28(31)32)16(2)27(25-15)14-17-5-7-18(8-6-17)23(30)24-19-9-11-20(12-10-19)26-13-3-4-21(26)29/h5-12H,3-4,13-14H2,1-2H3,(H,24,30)
InChIKeyAODVCFJNUXGLJD-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.84
Rot. Bonds6

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide (PubChem CID 28547841) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
PubChem CID28547841
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H23N5O4/c1-15-22(28(31)32)16(2)27(25-15)14-17-5-7-18(8-6-17)23(30)24-19-9-11-20(12-10-19)26-13-3-4-21(26)29/h5-12H,3-4,13-14H2,1-2H3,(H,24,30)
InChIKeyAODVCFJNUXGLJD-UHFFFAOYSA-N
XLogP3.84
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.84
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

dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate
CID 46612213
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 32965127
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)benzamide
CID 37039186
4-acetamido-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 78788340
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide
CID 29201968
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601
N-[4-[[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 42018140
3-methyl-2-nitro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 39902627
N-(5-chloro-2-pyridinyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 34136566
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide (CID 28547841) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide is Cc1nn(Cc2ccc(C(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide?
The InChIKey is AODVCFJNUXGLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-15-22(28(31)32)16(2)27(25-15)14-17-5-7-18(8-6-17)23(30)24-19-9-11-20(12-10-19)26-13-3-4-21(26)29/h5-12H,3-4,13-14H2,1-2H3,(H,24,30).
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide has a molecular weight of 433.47 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide is sourced from PubChem (CID 28547841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).