N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-thiazol-2-amine

C9H11N5O2S — CID 107463679

IUPACN-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-thiazol-2-amine
SMILESCCc1nn(C)cc1Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H11N5O2S/c1-3-6-7(5-13(2)12-6)11-9-10-4-8(17-9)14(15)16/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyZFVQSBLGRHIANO-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.09
Rot. Bonds4

About N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-thiazol-2-amine

N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-thiazol-2-amine (PubChem CID 107463679) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-thiazol-2-amine
PubChem CID107463679
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC NameN-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-thiazol-2-amine
SMILESCCc1nn(C)cc1Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H11N5O2S/c1-3-6-7(5-13(2)12-6)11-9-10-4-8(17-9)14(15)16/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyZFVQSBLGRHIANO-UHFFFAOYSA-N
XLogP2.09
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.09
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 N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-thiazol-2-amine?
The IUPAC name of N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-thiazol-2-amine (CID 107463679) is N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-thiazol-2-amine.
What is the SMILES notation for N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-thiazol-2-amine?
The canonical SMILES for N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-thiazol-2-amine is CCc1nn(C)cc1Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-thiazol-2-amine?
The InChIKey is ZFVQSBLGRHIANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-3-6-7(5-13(2)12-6)11-9-10-4-8(17-9)14(15)16/h4-5H,3H2,1-2H3,(H,10,11).
What are the key properties of N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-thiazol-2-amine?
N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-thiazol-2-amine has a molecular weight of 253.29 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-thiazol-2-amine is sourced from PubChem (CID 107463679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).