1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole

C28H45N5S3 — CID 158902597

IUPAC1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole
SMILESCC(C)c1cnn(C)c1.Cc1cnc(C(C)C)s1.Cc1csc(C(C)C)n1.Cc1nc(C(C)C)cs1
InChIInChI=1S/C7H12N2.3C7H11NS/c1-6(2)7-4-8-9(3)5-7;1-5(2)7-4-9-6(3)8-7;1-5(2)7-8-6(3)4-9-7;1-5(2)7-8-4-6(3)9-7/h4-6H,1-3H3;3*4-5H,1-3H3
InChIKeyJFQCOMUFLKOESB-UHFFFAOYSA-N
MW547.90 g/mol
LogP9.27
Rot. Bonds4

About 1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole

1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole (PubChem CID 158902597) has the molecular formula C28H45N5S3 and a molecular weight of 547.90 g/mol. Its IUPAC name is 1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole
PubChem CID158902597
Molecular FormulaC28H45N5S3
Molecular Weight547.90 g/mol
Exact Mass547.28
IUPAC Name1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole
SMILESCC(C)c1cnn(C)c1.Cc1cnc(C(C)C)s1.Cc1csc(C(C)C)n1.Cc1nc(C(C)C)cs1
InChIInChI=1S/C7H12N2.3C7H11NS/c1-6(2)7-4-8-9(3)5-7;1-5(2)7-4-9-6(3)8-7;1-5(2)7-8-6(3)4-9-7;1-5(2)7-8-4-6(3)9-7/h4-6H,1-3H3;3*4-5H,1-3H3
InChIKeyJFQCOMUFLKOESB-UHFFFAOYSA-N
XLogP9.27
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.90
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole?
The IUPAC name of 1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole (CID 158902597) is 1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole?
The canonical SMILES for 1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole is CC(C)c1cnn(C)c1.Cc1cnc(C(C)C)s1.Cc1csc(C(C)C)n1.Cc1nc(C(C)C)cs1.
What is the InChIKey of 1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole?
The InChIKey is JFQCOMUFLKOESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.3C7H11NS/c1-6(2)7-4-8-9(3)5-7;1-5(2)7-4-9-6(3)8-7;1-5(2)7-8-6(3)4-9-7;1-5(2)7-8-4-6(3)9-7/h4-6H,1-3H3;3*4-5H,1-3H3.
What are the key properties of 1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole?
1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole has a molecular weight of 547.90 g/mol, XLogP of 9.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 158902597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).