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

C12H17N5O2S — CID 79774830

IUPAC5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1ncc(Cn2nc(C)c([N+](=O)[O-])c2C)s1
InChIInChI=1S/C12H17N5O2S/c1-4-5-13-12-14-6-10(20-12)7-16-9(3)11(17(18)19)8(2)15-16/h6H,4-5,7H2,1-3H3,(H,13,14)
InChIKeyRLGAZGYVNZEUIQ-UHFFFAOYSA-N
MW295.37 g/mol
LogP2.73
Rot. Bonds6

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

5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine (PubChem CID 79774830) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine
PubChem CID79774830
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1ncc(Cn2nc(C)c([N+](=O)[O-])c2C)s1
InChIInChI=1S/C12H17N5O2S/c1-4-5-13-12-14-6-10(20-12)7-16-9(3)11(17(18)19)8(2)15-16/h6H,4-5,7H2,1-3H3,(H,13,14)
InChIKeyRLGAZGYVNZEUIQ-UHFFFAOYSA-N
XLogP2.73
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine (CID 79774830) is 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine is CCCNc1ncc(Cn2nc(C)c([N+](=O)[O-])c2C)s1.
What is the InChIKey of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine?
The InChIKey is RLGAZGYVNZEUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-4-5-13-12-14-6-10(20-12)7-16-9(3)11(17(18)19)8(2)15-16/h6H,4-5,7H2,1-3H3,(H,13,14).
What are the key properties of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine?
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine has a molecular weight of 295.37 g/mol, XLogP of 2.73, 6 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-propyl-1,3-thiazol-2-amine is sourced from PubChem (CID 79774830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).