4-butan-2-yl-2-(1-methylpyrazol-4-yl)-1,3-thiazole

C11H15N3S — CID 112697822

IUPAC4-butan-2-yl-2-(1-methylpyrazol-4-yl)-1,3-thiazole
SMILESCCC(C)c1csc(-c2cnn(C)c2)n1
InChIInChI=1S/C11H15N3S/c1-4-8(2)10-7-15-11(13-10)9-5-12-14(3)6-9/h5-8H,4H2,1-3H3
InChIKeyQRZSGUZZVQWEFV-UHFFFAOYSA-N
MW221.33 g/mol
LogP3.06
Rot. Bonds3

About 4-butan-2-yl-2-(1-methylpyrazol-4-yl)-1,3-thiazole

4-butan-2-yl-2-(1-methylpyrazol-4-yl)-1,3-thiazole (PubChem CID 112697822) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 4-butan-2-yl-2-(1-methylpyrazol-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-butan-2-yl-2-(1-methylpyrazol-4-yl)-1,3-thiazole
PubChem CID112697822
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name4-butan-2-yl-2-(1-methylpyrazol-4-yl)-1,3-thiazole
SMILESCCC(C)c1csc(-c2cnn(C)c2)n1
InChIInChI=1S/C11H15N3S/c1-4-8(2)10-7-15-11(13-10)9-5-12-14(3)6-9/h5-8H,4H2,1-3H3
InChIKeyQRZSGUZZVQWEFV-UHFFFAOYSA-N
XLogP3.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-(1-methylpyrazol-4-yl)-1,3-thiazole?
The IUPAC name of 4-butan-2-yl-2-(1-methylpyrazol-4-yl)-1,3-thiazole (CID 112697822) is 4-butan-2-yl-2-(1-methylpyrazol-4-yl)-1,3-thiazole.
What is the SMILES notation for 4-butan-2-yl-2-(1-methylpyrazol-4-yl)-1,3-thiazole?
The canonical SMILES for 4-butan-2-yl-2-(1-methylpyrazol-4-yl)-1,3-thiazole is CCC(C)c1csc(-c2cnn(C)c2)n1.
What is the InChIKey of 4-butan-2-yl-2-(1-methylpyrazol-4-yl)-1,3-thiazole?
The InChIKey is QRZSGUZZVQWEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-4-8(2)10-7-15-11(13-10)9-5-12-14(3)6-9/h5-8H,4H2,1-3H3.
What are the key properties of 4-butan-2-yl-2-(1-methylpyrazol-4-yl)-1,3-thiazole?
4-butan-2-yl-2-(1-methylpyrazol-4-yl)-1,3-thiazole has a molecular weight of 221.33 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-(1-methylpyrazol-4-yl)-1,3-thiazole is sourced from PubChem (CID 112697822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).