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

C29H25F3N6O4 — CID 19406873

IUPACmethyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2cc3nc(-c4ccc(OC)cc4)cc(C(F)(F)F)n3n2)c1C
InChIInChI=1S/C29H25F3N6O4/c1-16-26(17(2)37(35-16)15-19-7-5-6-8-21(19)28(40)42-4)34-27(39)23-14-25-33-22(18-9-11-20(41-3)12-10-18)13-24(29(30,31)32)38(25)36-23/h5-14H,15H2,1-4H3,(H,34,39)
InChIKeyHCFJYLMUPLWLNO-UHFFFAOYSA-N
MW578.55 g/mol
LogP5.32
Rot. Bonds7

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

methyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate (PubChem CID 19406873) has the molecular formula C29H25F3N6O4 and a molecular weight of 578.55 g/mol. Its IUPAC name is methyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
PubChem CID19406873
Molecular FormulaC29H25F3N6O4
Molecular Weight578.55 g/mol
Exact Mass578.19
IUPAC Namemethyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2cc3nc(-c4ccc(OC)cc4)cc(C(F)(F)F)n3n2)c1C
InChIInChI=1S/C29H25F3N6O4/c1-16-26(17(2)37(35-16)15-19-7-5-6-8-21(19)28(40)42-4)34-27(39)23-14-25-33-22(18-9-11-20(41-3)12-10-18)13-24(29(30,31)32)38(25)36-23/h5-14H,15H2,1-4H3,(H,34,39)
InChIKeyHCFJYLMUPLWLNO-UHFFFAOYSA-N
XLogP5.32
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.55
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406876
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19408484
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19341399
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453576
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19412029
methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
CID 1015610
N-(3-hydroxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1100810
N-(1-benzylpyrazol-3-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19286366
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19335934
methyl 2-[[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406881
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19394009
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19394225

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The IUPAC name of 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) is methyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2cc3nc(-c4ccc(OC)cc4)cc(C(F)(F)F)n3n2)c1C.
What is the InChIKey of methyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The InChIKey is HCFJYLMUPLWLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O4/c1-16-26(17(2)37(35-16)15-19-7-5-6-8-21(19)28(40)42-4)34-27(39)23-14-25-33-22(18-9-11-20(41-3)12-10-18)13-24(29(30,31)32)38(25)36-23/h5-14H,15H2,1-4H3,(H,34,39).
What are the key properties of methyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
methyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate has a molecular weight of 578.55 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19406873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).