N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1,3-thiazol-2-amine

C11H15N5O2S — CID 102771165

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1,3-thiazol-2-amine
SMILESCc1cc(C)n(CCCNc2ncc([N+](=O)[O-])s2)n1
InChIInChI=1S/C11H15N5O2S/c1-8-6-9(2)15(14-8)5-3-4-12-11-13-7-10(19-11)16(17)18/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyKEANEQXNBWVUNC-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.37
Rot. Bonds6

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1,3-thiazol-2-amine

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1,3-thiazol-2-amine (PubChem CID 102771165) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1,3-thiazol-2-amine
PubChem CID102771165
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1,3-thiazol-2-amine
SMILESCc1cc(C)n(CCCNc2ncc([N+](=O)[O-])s2)n1
InChIInChI=1S/C11H15N5O2S/c1-8-6-9(2)15(14-8)5-3-4-12-11-13-7-10(19-11)16(17)18/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyKEANEQXNBWVUNC-UHFFFAOYSA-N
XLogP2.37
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1,3-thiazol-2-amine?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1,3-thiazol-2-amine (CID 102771165) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1,3-thiazol-2-amine.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1,3-thiazol-2-amine?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1,3-thiazol-2-amine is Cc1cc(C)n(CCCNc2ncc([N+](=O)[O-])s2)n1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1,3-thiazol-2-amine?
The InChIKey is KEANEQXNBWVUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-8-6-9(2)15(14-8)5-3-4-12-11-13-7-10(19-11)16(17)18/h6-7H,3-5H2,1-2H3,(H,12,13).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1,3-thiazol-2-amine?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1,3-thiazol-2-amine has a molecular weight of 281.34 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-nitro-1,3-thiazol-2-amine is sourced from PubChem (CID 102771165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).