4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine

C13H13N5O2S — CID 61462636

IUPAC4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine
SMILESCC(Cn1cccn1)Nc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O2S/c1-9(7-17-6-2-5-15-17)16-10-3-4-11-12(14-8-21-11)13(10)18(19)20/h2-6,8-9,16H,7H2,1H3
InChIKeyQPBBPWFDDBAQMV-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.90
Rot. Bonds5

About 4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine

4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine (PubChem CID 61462636) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine
PubChem CID61462636
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine
SMILESCC(Cn1cccn1)Nc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O2S/c1-9(7-17-6-2-5-15-17)16-10-3-4-11-12(14-8-21-11)13(10)18(19)20/h2-6,8-9,16H,7H2,1H3
InChIKeyQPBBPWFDDBAQMV-UHFFFAOYSA-N
XLogP2.90
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.90
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-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine
CID 63540396
3-chloro-2-nitro-N-(1-pyrazol-1-ylpropan-2-yl)aniline
CID 104835805
4-nitro-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-5-amine
CID 61474630
N-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide
CID 61480152
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-nitro-1,3-benzothiazol-5-amine
CID 61472407
1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine
CID 61480351
4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
CID 106350467
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
6-hydrazinyl-5-nitro-N-(1-pyrazol-1-ylpropan-2-yl)pyrimidin-4-amine
CID 80895976
5-nitro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
CID 61461042
N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 115326079
2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol
CID 106255198

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine?
The IUPAC name of 4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine (CID 61462636) is 4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine.
What is the SMILES notation for 4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine?
The canonical SMILES for 4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine is CC(Cn1cccn1)Nc1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of 4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine?
The InChIKey is QPBBPWFDDBAQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-9(7-17-6-2-5-15-17)16-10-3-4-11-12(14-8-21-11)13(10)18(19)20/h2-6,8-9,16H,7H2,1H3.
What are the key properties of 4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine?
4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine has a molecular weight of 303.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine is sourced from PubChem (CID 61462636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).