methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate

C25H24ClF3N4O3 — CID 129047262

IUPACmethyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2ccccc2Cl)CCC3)cc1
InChIInChI=1S/C25H24ClF3N4O3/c1-15(16-8-10-17(11-9-16)24(35)36-2)30-22(34)20-21(25(27,28)29)31-33-13-5-12-32(23(20)33)14-18-6-3-4-7-19(18)26/h3-4,6-11,15H,5,12-14H2,1-2H3,(H,30,34)/t15-/m0/s1
InChIKeyRRYIPVXMOBUOPA-HNNXBMFYSA-N
MW520.94 g/mol
LogP5.24
Rot. Bonds6

About methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate (PubChem CID 129047262) has the molecular formula C25H24ClF3N4O3 and a molecular weight of 520.94 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate
PubChem CID129047262
Molecular FormulaC25H24ClF3N4O3
Molecular Weight520.94 g/mol
Exact Mass520.15
IUPAC Namemethyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2ccccc2Cl)CCC3)cc1
InChIInChI=1S/C25H24ClF3N4O3/c1-15(16-8-10-17(11-9-16)24(35)36-2)30-22(34)20-21(25(27,28)29)31-33-13-5-12-32(23(20)33)14-18-6-3-4-7-19(18)26/h3-4,6-11,15H,5,12-14H2,1-2H3,(H,30,34)/t15-/m0/s1
InChIKeyRRYIPVXMOBUOPA-HNNXBMFYSA-N
XLogP5.24
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.94
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-chloro-2-[(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl)amino]benzoate
CID 16024370
US10221142, Example 36A
CID 122458043
Ethyl 7-(4-chlorophenyl)-3-(2-phenylethyl)-1H,2H,3H,4H-pyrazolo[1,5-A][1,3,5]triazine-8-carboxylate
CID 135506178
4-[1-[[1-(4-Chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030918
methyl 4-[(1S)-1-[[1-[(4-ethylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047381
Ethyl 7-(4-chlorophenyl)-3-cyclohexyl-1H,2H,3H,4H-pyrazolo[1,5-A][1,3,5]triazine-8-carboxylate
CID 135609758
methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047256
Ethyl 7-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-1H,2H,3H,4H-pyrazolo[1,5-A][1,3,5]triazine-8-carboxylate
CID 135609737
ethyl 2-[5-phenyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-amido]benzoate
CID 135708757
Benzyl 4-[5-[(3-chlorobenzoyl)carbamothioylamino]-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 118149612
methyl 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate
CID 122458032
4-[(1S)-1-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030674

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate (CID 129047262) is methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2ccccc2Cl)CCC3)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is RRYIPVXMOBUOPA-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O3/c1-15(16-8-10-17(11-9-16)24(35)36-2)30-22(34)20-21(25(27,28)29)31-33-13-5-12-32(23(20)33)14-18-6-3-4-7-19(18)26/h3-4,6-11,15H,5,12-14H2,1-2H3,(H,30,34)/t15-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 520.94 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 129047262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).