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

C9H11N5O2S — CID 79774648

IUPAC5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazol-2-amine
SMILESCc1nn(Cc2cnc(N)s2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O2S/c1-5-8(14(15)16)6(2)13(12-5)4-7-3-11-9(10)17-7/h3H,4H2,1-2H3,(H2,10,11)
InChIKeyINOMWOUCRIKKLU-UHFFFAOYSA-N
MW253.29 g/mol
LogP1.50
Rot. Bonds3

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

5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazol-2-amine (PubChem CID 79774648) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazol-2-amine
PubChem CID79774648
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazol-2-amine
SMILESCc1nn(Cc2cnc(N)s2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O2S/c1-5-8(14(15)16)6(2)13(12-5)4-7-3-11-9(10)17-7/h3H,4H2,1-2H3,(H2,10,11)
InChIKeyINOMWOUCRIKKLU-UHFFFAOYSA-N
XLogP1.50
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 51.50
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]-1,3-thiazol-2-amine?
The IUPAC name of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazol-2-amine (CID 79774648) is 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazol-2-amine is Cc1nn(Cc2cnc(N)s2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazol-2-amine?
The InChIKey is INOMWOUCRIKKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-5-8(14(15)16)6(2)13(12-5)4-7-3-11-9(10)17-7/h3H,4H2,1-2H3,(H2,10,11).
What are the key properties of 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazol-2-amine?
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazol-2-amine has a molecular weight of 253.29 g/mol, XLogP of 1.50, 3 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]-1,3-thiazol-2-amine is sourced from PubChem (CID 79774648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).