1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone

C16H15N5O3S — CID 87011101

IUPAC1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C16H15N5O3S/c22-15(10-19-9-7-14(18-19)21(23)24)20-8-3-5-12(20)16-17-11-4-1-2-6-13(11)25-16/h1-2,4,6-7,9,12H,3,5,8,10H2
InChIKeyUOYWRTSDDGHHBN-UHFFFAOYSA-N
MW357.40 g/mol
LogP2.76
Rot. Bonds4

About 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone (PubChem CID 87011101) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
PubChem CID87011101
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C16H15N5O3S/c22-15(10-19-9-7-14(18-19)21(23)24)20-8-3-5-12(20)16-17-11-4-1-2-6-13(11)25-16/h1-2,4,6-7,9,12H,3,5,8,10H2
InChIKeyUOYWRTSDDGHHBN-UHFFFAOYSA-N
XLogP2.76
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
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

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 51143357
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 51328959
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 51143361
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 41105391
3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 41112764
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284
N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 51143327
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
CID 55329164

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone (CID 87011101) is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone is O=C(Cn1ccc([N+](=O)[O-])n1)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
The InChIKey is UOYWRTSDDGHHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c22-15(10-19-9-7-14(18-19)21(23)24)20-8-3-5-12(20)16-17-11-4-1-2-6-13(11)25-16/h1-2,4,6-7,9,12H,3,5,8,10H2.
What are the key properties of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone has a molecular weight of 357.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 87011101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).