methyl 7-(dibenzylamino)-6-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C25H21N5O2S — CID 175890384

IUPACmethyl 7-(dibenzylamino)-6-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)c(-c3nccs3)cnc12
InChIInChI=1S/C25H21N5O2S/c1-32-25(31)20-15-28-30-22(20)27-14-21(23-26-12-13-33-23)24(30)29(16-18-8-4-2-5-9-18)17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3
InChIKeyKBWKLROZTGPRIA-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.85
Rot. Bonds7

About methyl 7-(dibenzylamino)-6-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

methyl 7-(dibenzylamino)-6-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 175890384) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is methyl 7-(dibenzylamino)-6-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(dibenzylamino)-6-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID175890384
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Namemethyl 7-(dibenzylamino)-6-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)c(-c3nccs3)cnc12
InChIInChI=1S/C25H21N5O2S/c1-32-25(31)20-15-28-30-22(20)27-14-21(23-26-12-13-33-23)24(30)29(16-18-8-4-2-5-9-18)17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3
InChIKeyKBWKLROZTGPRIA-UHFFFAOYSA-N
XLogP4.85
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

US10829492, Example 29
CID 134480738
Ethyl 7-(benzylamino)-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 12915223
Ethyl 3-(benzylamino)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxylate
CID 162672401
ethyl 5-[(1E)-2-(dimethylamino)-1-azavinyl]-1-(2-methyl-6-phenylthiopheno[3,2-e]pyrimidin-4-yl)pyrazole-4-carboxylate
CID 9662892
ethyl 5-amino-1-(6-phenylthieno[2,3-d]pyrimidin-4-yl)-1H-pyrazole-4-carboxylate
CID 1228647
Ethyl 5-amino-1-[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]pyrazole-4-carboxylate
CID 4463463
3-(Dimethylamino)propyl 5-(thiophen-2-YL)-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine-3-carboxylate
CID 45925036
Ethyl 2-[{[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}(propyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17026409
Ethyl 2-[{[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}(prop-2-en-1-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19589721
Ethyl 5-[(2-tert-butylsulfanyl-5-fluorophenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 118256656
2-[2-[5-(4-Fluoro-4-methylcyclohexyl)sulfanylpyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazol-5-yl]-1,3,4-oxadiazole
CID 167449015
ethyl 5-amino-1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-1H-pyrazole-4-carboxylate
CID 985265

Frequently Asked Questions

What is the IUPAC name of methyl 7-(dibenzylamino)-6-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of methyl 7-(dibenzylamino)-6-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 175890384) is methyl 7-(dibenzylamino)-6-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 7-(dibenzylamino)-6-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 7-(dibenzylamino)-6-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is COC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)c(-c3nccs3)cnc12.
What is the InChIKey of methyl 7-(dibenzylamino)-6-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is KBWKLROZTGPRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-32-25(31)20-15-28-30-22(20)27-14-21(23-26-12-13-33-23)24(30)29(16-18-8-4-2-5-9-18)17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3.
What are the key properties of methyl 7-(dibenzylamino)-6-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
methyl 7-(dibenzylamino)-6-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(dibenzylamino)-6-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 175890384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).