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

C14H11N5O3S — CID 52719472

IUPAC4-amino-3-nitro-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide
SMILESNc1ccc(C(=O)Nc2cc(-c3cccs3)[nH]n2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11N5O3S/c15-9-4-3-8(6-11(9)19(21)22)14(20)16-13-7-10(17-18-13)12-2-1-5-23-12/h1-7H,15H2,(H2,16,17,18,20)
InChIKeyBJNRMVKLLJZBPY-UHFFFAOYSA-N
MW329.34 g/mol
LogP2.88
Rot. Bonds4

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

4-amino-3-nitro-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide (PubChem CID 52719472) has the molecular formula C14H11N5O3S and a molecular weight of 329.34 g/mol. Its IUPAC name is 4-amino-3-nitro-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide.

Molecular Properties

Compound Name4-amino-3-nitro-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide
PubChem CID52719472
Molecular FormulaC14H11N5O3S
Molecular Weight329.34 g/mol
Exact Mass329.06
IUPAC Name4-amino-3-nitro-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide
SMILESNc1ccc(C(=O)Nc2cc(-c3cccs3)[nH]n2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11N5O3S/c15-9-4-3-8(6-11(9)19(21)22)14(20)16-13-7-10(17-18-13)12-2-1-5-23-12/h1-7H,15H2,(H2,16,17,18,20)
InChIKeyBJNRMVKLLJZBPY-UHFFFAOYSA-N
XLogP2.88
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-nitro-4-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide
CID 52719477
4-(dimethylamino)-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide
CID 52719488
3,5-diacetamido-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide
CID 55977222
3-oxo-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)-4H-1,4-benzothiazine-6-carboxamide
CID 60551671
4-(2-oxopyrrolidin-1-yl)-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide
CID 60551651
4-amino-N-(2,6-dichlorophenyl)-3-nitrobenzamide
CID 25140841
N-[3-[(5-thiophen-2-yl-1H-pyrazol-3-yl)carbamoyl]phenyl]pyridine-3-carboxamide
CID 55975946
2-methyl-1-methylsulfonyl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)-2,3-dihydroindole-5-carboxamide
CID 55977225
N-(5-thiophen-2-yl-1H-pyrazol-3-yl)-1,2,5-thiadiazole-3-carboxamide
CID 47343912
4-[cyclohexyl(methyl)sulfamoyl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide
CID 60551556
4-amino-N-(3-chloro-2-pyridinyl)-3-nitrobenzamide
CID 103094802
5-methyl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)furan-2-carboxamide
CID 47343826

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitro-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide?
The IUPAC name of 4-amino-3-nitro-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide (CID 52719472) is 4-amino-3-nitro-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide.
What is the SMILES notation for 4-amino-3-nitro-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide?
The canonical SMILES for 4-amino-3-nitro-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide is Nc1ccc(C(=O)Nc2cc(-c3cccs3)[nH]n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-3-nitro-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide?
The InChIKey is BJNRMVKLLJZBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3S/c15-9-4-3-8(6-11(9)19(21)22)14(20)16-13-7-10(17-18-13)12-2-1-5-23-12/h1-7H,15H2,(H2,16,17,18,20).
What are the key properties of 4-amino-3-nitro-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide?
4-amino-3-nitro-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide has a molecular weight of 329.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-nitro-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)benzamide is sourced from PubChem (CID 52719472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).