3-nitro-4-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide

C18H17N5O3S — CID 52719477

IUPAC3-nitro-4-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide
SMILESO=C(Nc1cc(-c2cccs2)[nH]n1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O3S/c24-18(19-17-11-13(20-21-17)16-4-3-9-27-16)12-5-6-14(15(10-12)23(25)26)22-7-1-2-8-22/h3-6,9-11H,1-2,7-8H2,(H2,19,20,21,24)
InChIKeyRQRMIISDXWJSFW-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.90
Rot. Bonds5

About 3-nitro-4-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide

3-nitro-4-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide (PubChem CID 52719477) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 3-nitro-4-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-nitro-4-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide
PubChem CID52719477
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name3-nitro-4-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide
SMILESO=C(Nc1cc(-c2cccs2)[nH]n1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O3S/c24-18(19-17-11-13(20-21-17)16-4-3-9-27-16)12-5-6-14(15(10-12)23(25)26)22-7-1-2-8-22/h3-6,9-11H,1-2,7-8H2,(H2,19,20,21,24)
InChIKeyRQRMIISDXWJSFW-UHFFFAOYSA-N
XLogP3.90
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.90
H-Bond Donors ≤ 52
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-amino-3-nitro-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide
CID 52719472
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CID 108744019
3-nitro-N-(6-oxo-1H-pyridazin-3-yl)-4-pyrrolidin-1-ylbenzamide
CID 122145941
3-nitro-4-piperidin-1-yl-N-(1,3-thiazol-2-yl)benzamide
CID 4572034
3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
CID 3388977
3-nitro-4-piperidin-1-yl-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 8795452
2-methyl-1-methylsulfonyl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)-2,3-dihydroindole-5-carboxamide
CID 55977225
3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 60617220
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
3-nitro-4-pyrrolidin-1-yl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 38854366
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide?
The IUPAC name of 3-nitro-4-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide (CID 52719477) is 3-nitro-4-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide.
What is the SMILES notation for 3-nitro-4-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide?
The canonical SMILES for 3-nitro-4-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide is O=C(Nc1cc(-c2cccs2)[nH]n1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide?
The InChIKey is RQRMIISDXWJSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c24-18(19-17-11-13(20-21-17)16-4-3-9-27-16)12-5-6-14(15(10-12)23(25)26)22-7-1-2-8-22/h3-6,9-11H,1-2,7-8H2,(H2,19,20,21,24).
What are the key properties of 3-nitro-4-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide?
3-nitro-4-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide has a molecular weight of 383.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide is sourced from PubChem (CID 52719477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).