[5-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methanamine

C12H18N4S — CID 112755794

IUPAC[5-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methanamine
SMILESCn1cc(-c2cnc(CN)s2)c(C(C)(C)C)n1
InChIInChI=1S/C12H18N4S/c1-12(2,3)11-8(7-16(4)15-11)9-6-14-10(5-13)17-9/h6-7H,5,13H2,1-4H3
InChIKeyMQCVOEDJNXQAGR-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.30
Rot. Bonds2

About [5-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methanamine

[5-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methanamine (PubChem CID 112755794) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is [5-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methanamine
PubChem CID112755794
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name[5-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methanamine
SMILESCn1cc(-c2cnc(CN)s2)c(C(C)(C)C)n1
InChIInChI=1S/C12H18N4S/c1-12(2,3)11-8(7-16(4)15-11)9-6-14-10(5-13)17-9/h6-7H,5,13H2,1-4H3
InChIKeyMQCVOEDJNXQAGR-UHFFFAOYSA-N
XLogP2.30
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methanamine?
The IUPAC name of [5-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methanamine (CID 112755794) is [5-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methanamine.
What is the SMILES notation for [5-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methanamine?
The canonical SMILES for [5-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methanamine is Cn1cc(-c2cnc(CN)s2)c(C(C)(C)C)n1.
What is the InChIKey of [5-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methanamine?
The InChIKey is MQCVOEDJNXQAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-12(2,3)11-8(7-16(4)15-11)9-6-14-10(5-13)17-9/h6-7H,5,13H2,1-4H3.
What are the key properties of [5-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methanamine?
[5-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methanamine has a molecular weight of 250.37 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methanamine is sourced from PubChem (CID 112755794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).