N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C22H24N6O3 — CID 47048499

IUPACN-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCc1cc(C)n(-c2ccc(CNC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cn2)n1
InChIInChI=1S/C22H24N6O3/c1-15-11-16(2)27(25-15)21-8-5-17(13-23-21)14-24-22(29)18-6-7-19(20(12-18)28(30)31)26-9-3-4-10-26/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H,24,29)
InChIKeyOTKSJFAOBVKZEH-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.32
Rot. Bonds6

About N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 47048499) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID47048499
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC NameN-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCc1cc(C)n(-c2ccc(CNC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cn2)n1
InChIInChI=1S/C22H24N6O3/c1-15-11-16(2)27(25-15)21-8-5-17(13-23-21)14-24-22(29)18-6-7-19(20(12-18)28(30)31)26-9-3-4-10-26/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H,24,29)
InChIKeyOTKSJFAOBVKZEH-UHFFFAOYSA-N
XLogP3.32
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 37482686
4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55585813
N-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 27332271
4-(4-acetylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 25337561
N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
CID 15996919
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methoxypyridine-4-carboxamide
CID 99810655
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 51192594
N-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46401358
3-nitro-4-pyrrolidin-1-yl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 38854366
4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 15994983
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218

Frequently Asked Questions

What is the IUPAC name of N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 47048499) is N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is Cc1cc(C)n(-c2ccc(CNC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cn2)n1.
What is the InChIKey of N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is OTKSJFAOBVKZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-15-11-16(2)27(25-15)21-8-5-17(13-23-21)14-24-22(29)18-6-7-19(20(12-18)28(30)31)26-9-3-4-10-26/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H,24,29).
What are the key properties of N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 420.47 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 47048499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).