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

C28H26N6O3 — CID 19406858

IUPACmethyl 2-[[3,5-dimethyl-4-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2cnn3c(-c4ccc(C)cc4)ccnc23)c1C
InChIInChI=1S/C28H26N6O3/c1-17-9-11-20(12-10-17)24-13-14-29-26-23(15-30-34(24)26)27(35)31-25-18(2)32-33(19(25)3)16-21-7-5-6-8-22(21)28(36)37-4/h5-15H,16H2,1-4H3,(H,31,35)
InChIKeyXKRIJZPTZWVDKQ-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.61
Rot. Bonds6

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

methyl 2-[[3,5-dimethyl-4-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate (PubChem CID 19406858) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is methyl 2-[[3,5-dimethyl-4-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3,5-dimethyl-4-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate
PubChem CID19406858
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Namemethyl 2-[[3,5-dimethyl-4-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2cnn3c(-c4ccc(C)cc4)ccnc23)c1C
InChIInChI=1S/C28H26N6O3/c1-17-9-11-20(12-10-17)24-13-14-29-26-23(15-30-34(24)26)27(35)31-25-18(2)32-33(19(25)3)16-21-7-5-6-8-22(21)28(36)37-4/h5-15H,16H2,1-4H3,(H,31,35)
InChIKeyXKRIJZPTZWVDKQ-UHFFFAOYSA-N
XLogP4.61
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[3,5-dimethyl-4-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 2-[[3,5-dimethyl-4-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19406852
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
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19409841
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-[[4-[[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406883
N-(4-methylphenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 46050163
methyl 2-[[4-(furan-2-carbonylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406670
methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19406662
methyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406622
methyl 2-[[4-[(3,4-dimethylbenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406804
7-(4-methylphenyl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19398584
7-(4-methylphenyl)-N-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19440385

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-dimethyl-4-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[3,5-dimethyl-4-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate (CID 19406858) is methyl 2-[[3,5-dimethyl-4-[[7-(4-methylphenyl)pyrazolo[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-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[3,5-dimethyl-4-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2cnn3c(-c4ccc(C)cc4)ccnc23)c1C.
What is the InChIKey of methyl 2-[[3,5-dimethyl-4-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?
The InChIKey is XKRIJZPTZWVDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-17-9-11-20(12-10-17)24-13-14-29-26-23(15-30-34(24)26)27(35)31-25-18(2)32-33(19(25)3)16-21-7-5-6-8-22(21)28(36)37-4/h5-15H,16H2,1-4H3,(H,31,35).
What are the key properties of methyl 2-[[3,5-dimethyl-4-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?
methyl 2-[[3,5-dimethyl-4-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 494.56 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,5-dimethyl-4-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19406858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).