5-tert-butyl-1H-pyrazole;2-tert-butylpyrimidine;4-tert-butyl-1,3-thiazole

C22H35N5S — CID 164956249

IUPAC5-tert-butyl-1H-pyrazole;2-tert-butylpyrimidine;4-tert-butyl-1,3-thiazole
SMILESCC(C)(C)c1ccn[nH]1.CC(C)(C)c1cscn1.CC(C)(C)c1ncccn1
InChIInChI=1S/C8H12N2.C7H12N2.C7H11NS/c1-8(2,3)7-9-5-4-6-10-7;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-9-5-8-6/h4-6H,1-3H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3
InChIKeyBFCFINZQPYUIER-UHFFFAOYSA-N
MW401.62 g/mol
LogP5.92
Rot. Bonds

About 5-tert-butyl-1H-pyrazole;2-tert-butylpyrimidine;4-tert-butyl-1,3-thiazole

5-tert-butyl-1H-pyrazole;2-tert-butylpyrimidine;4-tert-butyl-1,3-thiazole (PubChem CID 164956249) has the molecular formula C22H35N5S and a molecular weight of 401.62 g/mol. Its IUPAC name is 5-tert-butyl-1H-pyrazole;2-tert-butylpyrimidine;4-tert-butyl-1,3-thiazole.

Molecular Properties

Compound Name5-tert-butyl-1H-pyrazole;2-tert-butylpyrimidine;4-tert-butyl-1,3-thiazole
PubChem CID164956249
Molecular FormulaC22H35N5S
Molecular Weight401.62 g/mol
Exact Mass401.26
IUPAC Name5-tert-butyl-1H-pyrazole;2-tert-butylpyrimidine;4-tert-butyl-1,3-thiazole
SMILESCC(C)(C)c1ccn[nH]1.CC(C)(C)c1cscn1.CC(C)(C)c1ncccn1
InChIInChI=1S/C8H12N2.C7H12N2.C7H11NS/c1-8(2,3)7-9-5-4-6-10-7;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-9-5-8-6/h4-6H,1-3H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3
InChIKeyBFCFINZQPYUIER-UHFFFAOYSA-N
XLogP5.92
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.62
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-tert-butyl-1H-pyrazole;2-tert-butylpyrimidine;4-tert-butyl-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1H-pyrazole;2-tert-butylpyrimidine;4-tert-butyl-1,3-thiazole?
The IUPAC name of 5-tert-butyl-1H-pyrazole;2-tert-butylpyrimidine;4-tert-butyl-1,3-thiazole (CID 164956249) is 5-tert-butyl-1H-pyrazole;2-tert-butylpyrimidine;4-tert-butyl-1,3-thiazole.
What is the SMILES notation for 5-tert-butyl-1H-pyrazole;2-tert-butylpyrimidine;4-tert-butyl-1,3-thiazole?
The canonical SMILES for 5-tert-butyl-1H-pyrazole;2-tert-butylpyrimidine;4-tert-butyl-1,3-thiazole is CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cscn1.CC(C)(C)c1ncccn1.
What is the InChIKey of 5-tert-butyl-1H-pyrazole;2-tert-butylpyrimidine;4-tert-butyl-1,3-thiazole?
The InChIKey is BFCFINZQPYUIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2.C7H12N2.C7H11NS/c1-8(2,3)7-9-5-4-6-10-7;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-9-5-8-6/h4-6H,1-3H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3.
What are the key properties of 5-tert-butyl-1H-pyrazole;2-tert-butylpyrimidine;4-tert-butyl-1,3-thiazole?
5-tert-butyl-1H-pyrazole;2-tert-butylpyrimidine;4-tert-butyl-1,3-thiazole has a molecular weight of 401.62 g/mol, XLogP of 5.92, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1H-pyrazole;2-tert-butylpyrimidine;4-tert-butyl-1,3-thiazole is sourced from PubChem (CID 164956249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).