methyl 2-[[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate

C28H24F2N6O3 — CID 19406881

IUPACmethyl 2-[[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)c1C
InChIInChI=1S/C28H24F2N6O3/c1-16-24(17(2)35(34-16)15-19-11-7-8-12-20(19)28(38)39-3)33-27(37)21-14-31-36-23(25(29)30)13-22(32-26(21)36)18-9-5-4-6-10-18/h4-14,25H,15H2,1-3H3,(H,33,37)
InChIKeyLECQBQCGLRWRQN-UHFFFAOYSA-N
MW530.54 g/mol
LogP5.23
Rot. Bonds7

About methyl 2-[[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate

methyl 2-[[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate (PubChem CID 19406881) has the molecular formula C28H24F2N6O3 and a molecular weight of 530.54 g/mol. Its IUPAC name is methyl 2-[[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
PubChem CID19406881
Molecular FormulaC28H24F2N6O3
Molecular Weight530.54 g/mol
Exact Mass530.19
IUPAC Namemethyl 2-[[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)c1C
InChIInChI=1S/C28H24F2N6O3/c1-16-24(17(2)35(34-16)15-19-11-7-8-12-20(19)28(38)39-3)33-27(37)21-14-31-36-23(25(29)30)13-22(32-26(21)36)18-9-5-4-6-10-18/h4-14,25H,15H2,1-3H3,(H,33,37)
InChIKeyLECQBQCGLRWRQN-UHFFFAOYSA-N
XLogP5.23
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-(1-benzyl-3,5-dimethylpyrazol-4-yl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 995539
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 995429
methyl 2-[[3,5-dimethyl-4-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate
CID 19406858
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19396146
7-(difluoromethyl)-5-phenyl-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 969823
methyl 2-[[3,5-dimethyl-4-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19406852
methyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406873
N-butan-2-yl-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4071577
7-(difluoromethyl)-N-(5-fluoro-2-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 995343
7-(difluoromethyl)-5-(4-methoxyphenyl)-N-naphthalen-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 17382177
N-[4-(difluoromethoxy)-2-methylphenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19447251

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate (CID 19406881) is methyl 2-[[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)c1C.
What is the InChIKey of methyl 2-[[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The InChIKey is LECQBQCGLRWRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O3/c1-16-24(17(2)35(34-16)15-19-11-7-8-12-20(19)28(38)39-3)33-27(37)21-14-31-36-23(25(29)30)13-22(32-26(21)36)18-9-5-4-6-10-18/h4-14,25H,15H2,1-3H3,(H,33,37).
What are the key properties of methyl 2-[[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
methyl 2-[[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate has a molecular weight of 530.54 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19406881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).