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

C19H22N4O2S — CID 144559744

IUPACethyl 5-methyl-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2cccc3sc(N4CCCC4)nc23)n1
InChIInChI=1S/C19H22N4O2S/c1-3-25-18(24)15-11-13(2)23(21-15)12-14-7-6-8-16-17(14)20-19(26-16)22-9-4-5-10-22/h6-8,11H,3-5,9-10,12H2,1-2H3
InChIKeyYWVKEZYEXQIXQT-UHFFFAOYSA-N
MW370.48 g/mol
LogP3.63
Rot. Bonds5

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

ethyl 5-methyl-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate (PubChem CID 144559744) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is ethyl 5-methyl-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
PubChem CID144559744
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Nameethyl 5-methyl-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2cccc3sc(N4CCCC4)nc23)n1
InChIInChI=1S/C19H22N4O2S/c1-3-25-18(24)15-11-13(2)23(21-15)12-14-7-6-8-16-17(14)20-19(26-16)22-9-4-5-10-22/h6-8,11H,3-5,9-10,12H2,1-2H3
InChIKeyYWVKEZYEXQIXQT-UHFFFAOYSA-N
XLogP3.63
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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 5-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
CID 144559590
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
(1,5-dimethylpyrazol-3-yl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16952260
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
1-(4-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 172900683
ethyl 5-pyrrolidin-1-ylimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
CID 118971249
ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80568096
ethyl 6-piperidin-1-ylpyridine-2-carboxylate
CID 146501154
ethyl 5-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-3-carboxylate
CID 90351376

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate (CID 144559744) is ethyl 5-methyl-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(C)n(Cc2cccc3sc(N4CCCC4)nc23)n1.
What is the InChIKey of ethyl 5-methyl-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate?
The InChIKey is YWVKEZYEXQIXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-3-25-18(24)15-11-13(2)23(21-15)12-14-7-6-8-16-17(14)20-19(26-16)22-9-4-5-10-22/h6-8,11H,3-5,9-10,12H2,1-2H3.
What are the key properties of ethyl 5-methyl-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate?
ethyl 5-methyl-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate has a molecular weight of 370.48 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 144559744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).