5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-ethyl-1,3-thiazol-2-amine

C11H15N5O2S — CID 79774738

IUPAC5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-ethyl-1,3-thiazol-2-amine
SMILESCCNc1ncc(Cn2nc(C)c([N+](=O)[O-])c2C)s1
InChIInChI=1S/C11H15N5O2S/c1-4-12-11-13-5-9(19-11)6-15-8(3)10(16(17)18)7(2)14-15/h5H,4,6H2,1-3H3,(H,12,13)
InChIKeyJATMTQJWXZHUCM-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.34
Rot. Bonds5

About 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-ethyl-1,3-thiazol-2-amine

5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-ethyl-1,3-thiazol-2-amine (PubChem CID 79774738) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-ethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-ethyl-1,3-thiazol-2-amine
PubChem CID79774738
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Name5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-ethyl-1,3-thiazol-2-amine
SMILESCCNc1ncc(Cn2nc(C)c([N+](=O)[O-])c2C)s1
InChIInChI=1S/C11H15N5O2S/c1-4-12-11-13-5-9(19-11)6-15-8(3)10(16(17)18)7(2)14-15/h5H,4,6H2,1-3H3,(H,12,13)
InChIKeyJATMTQJWXZHUCM-UHFFFAOYSA-N
XLogP2.34
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.34
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

2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-1,3-thiazol-2-ylacetamide
CID 1258327
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-1,3-thiazol-2-ylbutanamide
CID 1511627
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 2528589
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-methyl-1,3-thiazol-2-amine
CID 75505608
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 842817
2-(4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 5301041
4-(4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide
CID 5306176
3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-2-methyl-N-(1,3-thiazol-2-yl)propanamide
CID 5241654
3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 5241681
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide
CID 5294873
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 16390018
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 19515860

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-ethyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-ethyl-1,3-thiazol-2-amine (CID 79774738) is 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-ethyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-ethyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-ethyl-1,3-thiazol-2-amine is CCNc1ncc(Cn2nc(C)c([N+](=O)[O-])c2C)s1.
What is the InChIKey of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-ethyl-1,3-thiazol-2-amine?
The InChIKey is JATMTQJWXZHUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-4-12-11-13-5-9(19-11)6-15-8(3)10(16(17)18)7(2)14-15/h5H,4,6H2,1-3H3,(H,12,13).
What are the key properties of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-ethyl-1,3-thiazol-2-amine?
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-ethyl-1,3-thiazol-2-amine has a molecular weight of 281.34 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-ethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 79774738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).