5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-pyrrolidin-1-ylbenzamide

C22H23N5O3 — CID 55517730

IUPAC5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-pyrrolidin-1-ylbenzamide
SMILESO=C(NCCc1cnn(-c2ccccc2)c1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C22H23N5O3/c28-22(20-14-19(27(29)30)8-9-21(20)25-12-4-5-13-25)23-11-10-17-15-24-26(16-17)18-6-2-1-3-7-18/h1-3,6-9,14-16H,4-5,10-13H2,(H,23,28)
InChIKeyQYSUJWFXXZFGQZ-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.35
Rot. Bonds7

About 5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-pyrrolidin-1-ylbenzamide

5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-pyrrolidin-1-ylbenzamide (PubChem CID 55517730) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-pyrrolidin-1-ylbenzamide
PubChem CID55517730
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-pyrrolidin-1-ylbenzamide
SMILESO=C(NCCc1cnn(-c2ccccc2)c1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C22H23N5O3/c28-22(20-14-19(27(29)30)8-9-21(20)25-12-4-5-13-25)23-11-10-17-15-24-26(16-17)18-6-2-1-3-7-18/h1-3,6-9,14-16H,4-5,10-13H2,(H,23,28)
InChIKeyQYSUJWFXXZFGQZ-UHFFFAOYSA-N
XLogP3.35
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylpiperidin-1-yl)-5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 134000473
2-chloro-4-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 16613767
1-(5-nitro-2,3-dihydroindol-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 55452315
(E)-3-(3-nitrophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]prop-2-enamide
CID 134000558
5-nitro-2-piperidin-1-yl-N-(2-thiophen-2-ylethyl)benzamide
CID 26313236
5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 55337765
N'-benzoyl-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9279009
N-(2-morpholin-4-yl-2-phenylethyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 55574744
N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 78800109
5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 60556393
2,3-difluoro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 146122367
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 52703255

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-pyrrolidin-1-ylbenzamide (CID 55517730) is 5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-pyrrolidin-1-ylbenzamide is O=C(NCCc1cnn(-c2ccccc2)c1)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of 5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is QYSUJWFXXZFGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c28-22(20-14-19(27(29)30)8-9-21(20)25-12-4-5-13-25)23-11-10-17-15-24-26(16-17)18-6-2-1-3-7-18/h1-3,6-9,14-16H,4-5,10-13H2,(H,23,28).
What are the key properties of 5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-pyrrolidin-1-ylbenzamide?
5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 405.46 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 55517730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).