3-tert-butyl-4-nitro-1-(1,3-thiazol-2-yl)pyrazol-5-amine

C10H13N5O2S — CID 82880549

IUPAC3-tert-butyl-4-nitro-1-(1,3-thiazol-2-yl)pyrazol-5-amine
SMILESCC(C)(C)c1nn(-c2nccs2)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O2S/c1-10(2,3)7-6(15(16)17)8(11)14(13-7)9-12-4-5-18-9/h4-5H,11H2,1-3H3
InChIKeyOVASBOVIVAGMOW-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.12
Rot. Bonds2

About 3-tert-butyl-4-nitro-1-(1,3-thiazol-2-yl)pyrazol-5-amine

3-tert-butyl-4-nitro-1-(1,3-thiazol-2-yl)pyrazol-5-amine (PubChem CID 82880549) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-tert-butyl-4-nitro-1-(1,3-thiazol-2-yl)pyrazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-4-nitro-1-(1,3-thiazol-2-yl)pyrazol-5-amine
PubChem CID82880549
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name3-tert-butyl-4-nitro-1-(1,3-thiazol-2-yl)pyrazol-5-amine
SMILESCC(C)(C)c1nn(-c2nccs2)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O2S/c1-10(2,3)7-6(15(16)17)8(11)14(13-7)9-12-4-5-18-9/h4-5H,11H2,1-3H3
InChIKeyOVASBOVIVAGMOW-UHFFFAOYSA-N
XLogP2.12
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.12
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 3-tert-butyl-4-nitro-1-(1,3-thiazol-2-yl)pyrazol-5-amine?
The IUPAC name of 3-tert-butyl-4-nitro-1-(1,3-thiazol-2-yl)pyrazol-5-amine (CID 82880549) is 3-tert-butyl-4-nitro-1-(1,3-thiazol-2-yl)pyrazol-5-amine.
What is the SMILES notation for 3-tert-butyl-4-nitro-1-(1,3-thiazol-2-yl)pyrazol-5-amine?
The canonical SMILES for 3-tert-butyl-4-nitro-1-(1,3-thiazol-2-yl)pyrazol-5-amine is CC(C)(C)c1nn(-c2nccs2)c(N)c1[N+](=O)[O-].
What is the InChIKey of 3-tert-butyl-4-nitro-1-(1,3-thiazol-2-yl)pyrazol-5-amine?
The InChIKey is OVASBOVIVAGMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c1-10(2,3)7-6(15(16)17)8(11)14(13-7)9-12-4-5-18-9/h4-5H,11H2,1-3H3.
What are the key properties of 3-tert-butyl-4-nitro-1-(1,3-thiazol-2-yl)pyrazol-5-amine?
3-tert-butyl-4-nitro-1-(1,3-thiazol-2-yl)pyrazol-5-amine has a molecular weight of 267.31 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-nitro-1-(1,3-thiazol-2-yl)pyrazol-5-amine is sourced from PubChem (CID 82880549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).