4-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-1,3-benzothiazole

C13H13N3S — CID 163381225

IUPAC4-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-1,3-benzothiazole
SMILESCc1nc2c(-c3c(C)n[nH]c3C)cccc2s1
InChIInChI=1S/C13H13N3S/c1-7-12(8(2)16-15-7)10-5-4-6-11-13(10)14-9(3)17-11/h4-6H,1-3H3,(H,15,16)
InChIKeyAGLCHTLJCMFORB-UHFFFAOYSA-N
MW243.33 g/mol
LogP3.61
Rot. Bonds1

About 4-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-1,3-benzothiazole

4-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-1,3-benzothiazole (PubChem CID 163381225) has the molecular formula C13H13N3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name4-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-1,3-benzothiazole
PubChem CID163381225
Molecular FormulaC13H13N3S
Molecular Weight243.33 g/mol
Exact Mass243.08
IUPAC Name4-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-1,3-benzothiazole
SMILESCc1nc2c(-c3c(C)n[nH]c3C)cccc2s1
InChIInChI=1S/C13H13N3S/c1-7-12(8(2)16-15-7)10-5-4-6-11-13(10)14-9(3)17-11/h4-6H,1-3H3,(H,15,16)
InChIKeyAGLCHTLJCMFORB-UHFFFAOYSA-N
XLogP3.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-1,3-benzothiazole?
The IUPAC name of 4-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-1,3-benzothiazole (CID 163381225) is 4-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 4-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-1,3-benzothiazole?
The canonical SMILES for 4-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-1,3-benzothiazole is Cc1nc2c(-c3c(C)n[nH]c3C)cccc2s1.
What is the InChIKey of 4-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-1,3-benzothiazole?
The InChIKey is AGLCHTLJCMFORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c1-7-12(8(2)16-15-7)10-5-4-6-11-13(10)14-9(3)17-11/h4-6H,1-3H3,(H,15,16).
What are the key properties of 4-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-1,3-benzothiazole?
4-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-1,3-benzothiazole has a molecular weight of 243.33 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 163381225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).