methyl 2-[[3,5-dimethyl-4-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate

C25H22N6O3S — CID 19406852

IUPACmethyl 2-[[3,5-dimethyl-4-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2cnn3c(-c4cccs4)ccnc23)c1C
InChIInChI=1S/C25H22N6O3S/c1-15-22(16(2)30(29-15)14-17-7-4-5-8-18(17)25(33)34-3)28-24(32)19-13-27-31-20(10-11-26-23(19)31)21-9-6-12-35-21/h4-13H,14H2,1-3H3,(H,28,32)
InChIKeyHSONOWSZEAFPHV-UHFFFAOYSA-N
MW486.56 g/mol
LogP4.36
Rot. Bonds6

About methyl 2-[[3,5-dimethyl-4-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate

methyl 2-[[3,5-dimethyl-4-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate (PubChem CID 19406852) has the molecular formula C25H22N6O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is methyl 2-[[3,5-dimethyl-4-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3,5-dimethyl-4-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
PubChem CID19406852
Molecular FormulaC25H22N6O3S
Molecular Weight486.56 g/mol
Exact Mass486.15
IUPAC Namemethyl 2-[[3,5-dimethyl-4-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2cnn3c(-c4cccs4)ccnc23)c1C
InChIInChI=1S/C25H22N6O3S/c1-15-22(16(2)30(29-15)14-17-7-4-5-8-18(17)25(33)34-3)28-24(32)19-13-27-31-20(10-11-26-23(19)31)21-9-6-12-35-21/h4-13H,14H2,1-3H3,(H,28,32)
InChIKeyHSONOWSZEAFPHV-UHFFFAOYSA-N
XLogP4.36
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-[[3,5-dimethyl-4-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate
CID 19406858
methyl 2-[[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406881
methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19406662
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19286060
methyl 2-[[4-[[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406883
methyl 2-[[4-(furan-2-carbonylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406670
N-(3-chloro-2-methylphenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416628
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19402174
methyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406622
N-(2-cyanophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416757
methyl 2-[[4-[(3,4-dimethylbenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406804
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19409841

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-dimethyl-4-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[3,5-dimethyl-4-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate (CID 19406852) is methyl 2-[[3,5-dimethyl-4-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[3,5-dimethyl-4-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[3,5-dimethyl-4-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2cnn3c(-c4cccs4)ccnc23)c1C.
What is the InChIKey of methyl 2-[[3,5-dimethyl-4-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate?
The InChIKey is HSONOWSZEAFPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3S/c1-15-22(16(2)30(29-15)14-17-7-4-5-8-18(17)25(33)34-3)28-24(32)19-13-27-31-20(10-11-26-23(19)31)21-9-6-12-35-21/h4-13H,14H2,1-3H3,(H,28,32).
What are the key properties of methyl 2-[[3,5-dimethyl-4-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate?
methyl 2-[[3,5-dimethyl-4-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 486.56 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,5-dimethyl-4-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19406852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).