methyl 5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxylate

C14H13N3O2S — CID 850531

IUPACmethyl 5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2nc3c(C)cccc3s2)c1C
InChIInChI=1S/C14H13N3O2S/c1-8-5-4-6-11-12(8)16-14(20-11)17-9(2)10(7-15-17)13(18)19-3/h4-7H,1-3H3
InChIKeyJFAGOPWCRXBSAO-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.89
Rot. Bonds2

About methyl 5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxylate

methyl 5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxylate (PubChem CID 850531) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxylate
PubChem CID850531
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Namemethyl 5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2nc3c(C)cccc3s2)c1C
InChIInChI=1S/C14H13N3O2S/c1-8-5-4-6-11-12(8)16-14(20-11)17-9(2)10(7-15-17)13(18)19-3/h4-7H,1-3H3
InChIKeyJFAGOPWCRXBSAO-UHFFFAOYSA-N
XLogP2.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(4-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 985655
ethyl 1-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1472667
ethyl 1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1472845
ethyl 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1482614
1-[5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]ethanone
CID 1818825
ethyl 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1482619
ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1486735
ethyl 5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxylate
CID 1818824
1-(1,3-benzothiazol-2-yl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 8069740
ethyl 1-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 11841842
Ethyl 1-(4-phenylthiazol-2-yl)-5-(1,1,2,2-tetra-fluoroethyl)-1h-pyrazole-4-carboxylate
CID 17037055
Ethyl 1-(benzothiazol-2-yl)-5-(1,1,2,2-tetra-fluoroethyl)-1h-pyrazole-4-carboxylate
CID 17037058

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxylate (CID 850531) is methyl 5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxylate is COC(=O)c1cnn(-c2nc3c(C)cccc3s2)c1C.
What is the InChIKey of methyl 5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxylate?
The InChIKey is JFAGOPWCRXBSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-8-5-4-6-11-12(8)16-14(20-11)17-9(2)10(7-15-17)13(18)19-3/h4-7H,1-3H3.
What are the key properties of methyl 5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxylate?
methyl 5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 850531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).