methyl 2-(5-amino-1H-pyrazol-4-yl)-4-tert-butyl-1,3-thiazole-5-carboxylate

C12H16N4O2S — CID 114358813

IUPACmethyl 2-(5-amino-1H-pyrazol-4-yl)-4-tert-butyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2cn[nH]c2N)nc1C(C)(C)C
InChIInChI=1S/C12H16N4O2S/c1-12(2,3)8-7(11(17)18-4)19-10(15-8)6-5-14-16-9(6)13/h5H,1-4H3,(H3,13,14,16)
InChIKeyXZXJZTNOJDPEQR-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.20
Rot. Bonds2

About methyl 2-(5-amino-1H-pyrazol-4-yl)-4-tert-butyl-1,3-thiazole-5-carboxylate

methyl 2-(5-amino-1H-pyrazol-4-yl)-4-tert-butyl-1,3-thiazole-5-carboxylate (PubChem CID 114358813) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is methyl 2-(5-amino-1H-pyrazol-4-yl)-4-tert-butyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-amino-1H-pyrazol-4-yl)-4-tert-butyl-1,3-thiazole-5-carboxylate
PubChem CID114358813
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Namemethyl 2-(5-amino-1H-pyrazol-4-yl)-4-tert-butyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2cn[nH]c2N)nc1C(C)(C)C
InChIInChI=1S/C12H16N4O2S/c1-12(2,3)8-7(11(17)18-4)19-10(15-8)6-5-14-16-9(6)13/h5H,1-4H3,(H3,13,14,16)
InChIKeyXZXJZTNOJDPEQR-UHFFFAOYSA-N
XLogP2.20
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrazole_amino_B(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-amino-1H-pyrazol-4-yl)-4-tert-butyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(5-amino-1H-pyrazol-4-yl)-4-tert-butyl-1,3-thiazole-5-carboxylate (CID 114358813) is methyl 2-(5-amino-1H-pyrazol-4-yl)-4-tert-butyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(5-amino-1H-pyrazol-4-yl)-4-tert-butyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(5-amino-1H-pyrazol-4-yl)-4-tert-butyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(-c2cn[nH]c2N)nc1C(C)(C)C.
What is the InChIKey of methyl 2-(5-amino-1H-pyrazol-4-yl)-4-tert-butyl-1,3-thiazole-5-carboxylate?
The InChIKey is XZXJZTNOJDPEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-12(2,3)8-7(11(17)18-4)19-10(15-8)6-5-14-16-9(6)13/h5H,1-4H3,(H3,13,14,16).
What are the key properties of methyl 2-(5-amino-1H-pyrazol-4-yl)-4-tert-butyl-1,3-thiazole-5-carboxylate?
methyl 2-(5-amino-1H-pyrazol-4-yl)-4-tert-butyl-1,3-thiazole-5-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-amino-1H-pyrazol-4-yl)-4-tert-butyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 114358813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).