3-nitro-N-(2-propan-2-ylpyrazol-3-yl)-4-pyrrolidin-1-ylbenzamide

C17H21N5O3 — CID 30182851

IUPAC3-nitro-N-(2-propan-2-ylpyrazol-3-yl)-4-pyrrolidin-1-ylbenzamide
SMILESCC(C)n1nccc1NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N5O3/c1-12(2)21-16(7-8-18-21)19-17(23)13-5-6-14(15(11-13)22(24)25)20-9-3-4-10-20/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,23)
InChIKeyJLSQFOOPRMNYMF-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.22
Rot. Bonds5

About 3-nitro-N-(2-propan-2-ylpyrazol-3-yl)-4-pyrrolidin-1-ylbenzamide

3-nitro-N-(2-propan-2-ylpyrazol-3-yl)-4-pyrrolidin-1-ylbenzamide (PubChem CID 30182851) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-nitro-N-(2-propan-2-ylpyrazol-3-yl)-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-nitro-N-(2-propan-2-ylpyrazol-3-yl)-4-pyrrolidin-1-ylbenzamide
PubChem CID30182851
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name3-nitro-N-(2-propan-2-ylpyrazol-3-yl)-4-pyrrolidin-1-ylbenzamide
SMILESCC(C)n1nccc1NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N5O3/c1-12(2)21-16(7-8-18-21)19-17(23)13-5-6-14(15(11-13)22(24)25)20-9-3-4-10-20/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,23)
InChIKeyJLSQFOOPRMNYMF-UHFFFAOYSA-N
XLogP3.22
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.22
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

4-methylsulfanyl-3-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 30181993
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide
CID 7922524
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
3-nitro-4-piperidin-1-yl-N-(1,3-thiazol-2-yl)benzamide
CID 4572034
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 2946986
4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
3-nitro-4-pyrrolidin-1-yl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 38854366

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(2-propan-2-ylpyrazol-3-yl)-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-nitro-N-(2-propan-2-ylpyrazol-3-yl)-4-pyrrolidin-1-ylbenzamide (CID 30182851) is 3-nitro-N-(2-propan-2-ylpyrazol-3-yl)-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-nitro-N-(2-propan-2-ylpyrazol-3-yl)-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-nitro-N-(2-propan-2-ylpyrazol-3-yl)-4-pyrrolidin-1-ylbenzamide is CC(C)n1nccc1NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(2-propan-2-ylpyrazol-3-yl)-4-pyrrolidin-1-ylbenzamide?
The InChIKey is JLSQFOOPRMNYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-12(2)21-16(7-8-18-21)19-17(23)13-5-6-14(15(11-13)22(24)25)20-9-3-4-10-20/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,23).
What are the key properties of 3-nitro-N-(2-propan-2-ylpyrazol-3-yl)-4-pyrrolidin-1-ylbenzamide?
3-nitro-N-(2-propan-2-ylpyrazol-3-yl)-4-pyrrolidin-1-ylbenzamide has a molecular weight of 343.39 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(2-propan-2-ylpyrazol-3-yl)-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 30182851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).