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

C22H23N5O2S — CID 126462845

IUPACethyl 1-(1,3-benzothiazol-2-yl)-5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccccc3s2)c1CN(CC)Cc1ccncc1
InChIInChI=1S/C22H23N5O2S/c1-3-26(14-16-9-11-23-12-10-16)15-19-17(21(28)29-4-2)13-24-27(19)22-25-18-7-5-6-8-20(18)30-22/h5-13H,3-4,14-15H2,1-2H3
InChIKeyVCTYLUNZVQRLEX-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.08
Rot. Bonds8

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

ethyl 1-(1,3-benzothiazol-2-yl)-5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylate (PubChem CID 126462845) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is ethyl 1-(1,3-benzothiazol-2-yl)-5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzothiazol-2-yl)-5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylate
PubChem CID126462845
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Nameethyl 1-(1,3-benzothiazol-2-yl)-5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccccc3s2)c1CN(CC)Cc1ccncc1
InChIInChI=1S/C22H23N5O2S/c1-3-26(14-16-9-11-23-12-10-16)15-19-17(21(28)29-4-2)13-24-27(19)22-25-18-7-5-6-8-20(18)30-22/h5-13H,3-4,14-15H2,1-2H3
InChIKeyVCTYLUNZVQRLEX-UHFFFAOYSA-N
XLogP4.08
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxylate
CID 850531
ethyl 1-(4-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 985655
ethyl 5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxylate
CID 1818824
ethyl 1-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 11841842
Ethyl 1-(benzothiazol-2-yl)-5-(1,1,2,2-tetra-fluoroethyl)-1h-pyrazole-4-carboxylate
CID 17037058
ethyl 5-amino-1-(1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxylate
CID 687426
Ethyl 2-(1,3-benzothiazol-2-ylamino)-4-methylpyrimidine-5-carboxylate
CID 940678
Ethyl 2-(1,3-benzothiazol-2-ylamino)-4-(pyrimidin-2-ylsulfanylmethyl)pyrimidine-5-carboxylate
CID 1867700
ethyl 1-(1,3-benzothiazol-2-yl)-5-[(E)-dimethylaminomethylideneamino]pyrazole-4-carboxylate
CID 9663917
N-(6-ethoxybenzo[d]thiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
CID 43987074
N-(6,7-dihydro-4H-pyrano[4,3-d]thiazol-2-yl)-5-methyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 71794734
ethyl 1-(1,3-benzothiazol-2-yl)-5-(2,3,4,5-tetrafluorophenyl)-1H-pyrazole-4-carboxylate
CID 1324654

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-benzothiazol-2-yl)-5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(1,3-benzothiazol-2-yl)-5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylate (CID 126462845) is ethyl 1-(1,3-benzothiazol-2-yl)-5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-benzothiazol-2-yl)-5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1,3-benzothiazol-2-yl)-5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3ccccc3s2)c1CN(CC)Cc1ccncc1.
What is the InChIKey of ethyl 1-(1,3-benzothiazol-2-yl)-5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylate?
The InChIKey is VCTYLUNZVQRLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-3-26(14-16-9-11-23-12-10-16)15-19-17(21(28)29-4-2)13-24-27(19)22-25-18-7-5-6-8-20(18)30-22/h5-13H,3-4,14-15H2,1-2H3.
What are the key properties of ethyl 1-(1,3-benzothiazol-2-yl)-5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylate?
ethyl 1-(1,3-benzothiazol-2-yl)-5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylate has a molecular weight of 421.53 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzothiazol-2-yl)-5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 126462845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).