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

C16H17N3O2S — CID 144559590

IUPACethyl 5-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2cccc3sc(C)nc23)n1
InChIInChI=1S/C16H17N3O2S/c1-4-21-16(20)13-8-10(2)19(18-13)9-12-6-5-7-14-15(12)17-11(3)22-14/h5-8H,4,9H2,1-3H3
InChIKeyLCVDCYMNHBNQQY-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.33
Rot. Bonds4

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

ethyl 5-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate (PubChem CID 144559590) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is ethyl 5-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
PubChem CID144559590
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Nameethyl 5-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2cccc3sc(C)nc23)n1
InChIInChI=1S/C16H17N3O2S/c1-4-21-16(20)13-8-10(2)19(18-13)9-12-6-5-7-14-15(12)17-11(3)22-14/h5-8H,4,9H2,1-3H3
InChIKeyLCVDCYMNHBNQQY-UHFFFAOYSA-N
XLogP3.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-methyl-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
CID 144559744
ethyl 5-methyl-1-[(2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
CID 144559789
ethyl 5-methyl-1-[(2-morpholin-4-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
CID 144559713
ethyl 1-[(6-chloro-2-ethenyl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylate
CID 144559767
ethyl 1-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylate
CID 58832830
ethyl 5-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-3-carboxylate
CID 90351376
ethyl 5-methyl-1-[2-(2-methylpyrimidin-4-yl)ethyl]pyrazole-3-carboxylate
CID 118564360
ethyl 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-[(2E,4Z)-6-methylocta-2,4-dien-3-yl]-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylate
CID 144559717
diethyl 1-[[2-(methoxymethyl)phenyl]methyl]pyrazole-3,5-dicarboxylate
CID 167760051
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate
CID 142141989
diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 126572603

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate (CID 144559590) is ethyl 5-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(C)n(Cc2cccc3sc(C)nc23)n1.
What is the InChIKey of ethyl 5-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate?
The InChIKey is LCVDCYMNHBNQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-4-21-16(20)13-8-10(2)19(18-13)9-12-6-5-7-14-15(12)17-11(3)22-14/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 5-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate?
ethyl 5-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate has a molecular weight of 315.40 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 144559590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).