N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)propanamide

C13H11N5O3S — CID 4917626

IUPACN-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)propanamide
SMILESCC(C(=O)Nc1nc2ccccc2s1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H11N5O3S/c1-8(17-7-9(6-14-17)18(20)21)12(19)16-13-15-10-4-2-3-5-11(10)22-13/h2-8H,1H3,(H,15,16,19)
InChIKeyNHCXHRYOCXCOCQ-UHFFFAOYSA-N
MW317.33 g/mol
LogP2.60
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)propanamide

N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)propanamide (PubChem CID 4917626) has the molecular formula C13H11N5O3S and a molecular weight of 317.33 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)propanamide
PubChem CID4917626
Molecular FormulaC13H11N5O3S
Molecular Weight317.33 g/mol
Exact Mass317.06
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)propanamide
SMILESCC(C(=O)Nc1nc2ccccc2s1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H11N5O3S/c1-8(17-7-9(6-14-17)18(20)21)12(19)16-13-15-10-4-2-3-5-11(10)22-13/h2-8H,1H3,(H,15,16,19)
InChIKeyNHCXHRYOCXCOCQ-UHFFFAOYSA-N
XLogP2.60
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.60
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

N-(1,3-benzothiazol-2-yl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2369356
4-chloro-N-{6-nitro-1,3-benzothiazol-2-yl}-1-methyl-1H-pyrazole-3-carboxamide
CID 741250
N-1,3-benzothiazol-2-yl-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide
CID 1256553
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 2550594
N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-1,3-benzothiazole-2-carboxamide
CID 118722908
N-1,3-benzothiazol-2-yl-2-(3-nitro-1H-pyrazol-1-yl)acetamide
CID 1508883
N-1,3-benzothiazol-2-yl-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 1508884
1-ethyl-N-(7-methyl-1,3-benzothiazol-2-yl)-4-nitropyrazole-5-carboxamide
CID 1084299
Benzothiazole, 2-(4-aminopyrazol-1-yl)-
CID 206702
N-1,3-benzothiazol-2-yl-2-(4-nitro-1H-pyrazol-1-yl)acetamide
CID 1256176
N-(2-Cyclohexaneamido-1,3-benzothiazol-6-YL)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 3119323
N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide
CID 155559888

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)propanamide (CID 4917626) is N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)propanamide is CC(C(=O)Nc1nc2ccccc2s1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is NHCXHRYOCXCOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3S/c1-8(17-7-9(6-14-17)18(20)21)12(19)16-13-15-10-4-2-3-5-11(10)22-13/h2-8H,1H3,(H,15,16,19).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)propanamide?
N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 317.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4917626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).