N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitro-1H-pyrazol-4-amine

C8H9N5O2S — CID 82238110

IUPACN-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitro-1H-pyrazol-4-amine
SMILESCc1ncc(CNc2cn[nH]c2[N+](=O)[O-])s1
InChIInChI=1S/C8H9N5O2S/c1-5-9-2-6(16-5)3-10-7-4-11-12-8(7)13(14)15/h2,4,10H,3H2,1H3,(H,11,12)
InChIKeyQMQOTKFZJZLMKT-UHFFFAOYSA-N
MW239.26 g/mol
LogP1.69
Rot. Bonds4

About N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitro-1H-pyrazol-4-amine

N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitro-1H-pyrazol-4-amine (PubChem CID 82238110) has the molecular formula C8H9N5O2S and a molecular weight of 239.26 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitro-1H-pyrazol-4-amine.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitro-1H-pyrazol-4-amine
PubChem CID82238110
Molecular FormulaC8H9N5O2S
Molecular Weight239.26 g/mol
Exact Mass239.05
IUPAC NameN-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitro-1H-pyrazol-4-amine
SMILESCc1ncc(CNc2cn[nH]c2[N+](=O)[O-])s1
InChIInChI=1S/C8H9N5O2S/c1-5-9-2-6(16-5)3-10-7-4-11-12-8(7)13(14)15/h2,4,10H,3H2,1H3,(H,11,12)
InChIKeyQMQOTKFZJZLMKT-UHFFFAOYSA-N
XLogP1.69
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 51.69
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

N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1H-pyrazol-4-amine
CID 82238106
3-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine
CID 55081127
2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 104917275
N-[(4-methoxyphenyl)methyl]-5-nitro-1H-pyrazol-4-amine
CID 114989818
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 61282016
3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile
CID 104713538
1-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-3-amine
CID 103079786
N-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide
CID 78970979
N-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide
CID 82992841
N-methyl-2-[(5-nitro-1H-pyrazol-4-yl)amino]acetamide
CID 82238086
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitropyridine-4-carbonitrile
CID 80719137
N',N'-dimethyl-N-(5-nitro-1H-pyrazol-4-yl)propane-1,3-diamine
CID 114988005

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitro-1H-pyrazol-4-amine?
The IUPAC name of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitro-1H-pyrazol-4-amine (CID 82238110) is N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitro-1H-pyrazol-4-amine.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitro-1H-pyrazol-4-amine?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitro-1H-pyrazol-4-amine is Cc1ncc(CNc2cn[nH]c2[N+](=O)[O-])s1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitro-1H-pyrazol-4-amine?
The InChIKey is QMQOTKFZJZLMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2S/c1-5-9-2-6(16-5)3-10-7-4-11-12-8(7)13(14)15/h2,4,10H,3H2,1H3,(H,11,12).
What are the key properties of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitro-1H-pyrazol-4-amine?
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitro-1H-pyrazol-4-amine has a molecular weight of 239.26 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitro-1H-pyrazol-4-amine is sourced from PubChem (CID 82238110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).