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

C25H22ClF3N4O3 — CID 145296876

IUPACmethyl 4-[1-[[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethenyl]benzoate
SMILESC=C(NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1ccc(Cl)cc1)CCC2)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H22ClF3N4O3/c1-15(17-6-8-18(9-7-17)24(35)36-2)30-22(34)20-21(25(27,28)29)31-33-13-3-12-32(23(20)33)14-16-4-10-19(26)11-5-16/h4-11H,1,3,12-14H2,2H3,(H,30,34)
InChIKeyXWBHSOMCVNTKBL-UHFFFAOYSA-N
MW518.92 g/mol
LogP5.15
Rot. Bonds6

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

methyl 4-[1-[[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethenyl]benzoate (PubChem CID 145296876) has the molecular formula C25H22ClF3N4O3 and a molecular weight of 518.92 g/mol. Its IUPAC name is methyl 4-[1-[[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethenyl]benzoate
PubChem CID145296876
Molecular FormulaC25H22ClF3N4O3
Molecular Weight518.92 g/mol
Exact Mass518.13
IUPAC Namemethyl 4-[1-[[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethenyl]benzoate
SMILESC=C(NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1ccc(Cl)cc1)CCC2)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H22ClF3N4O3/c1-15(17-6-8-18(9-7-17)24(35)36-2)30-22(34)20-21(25(27,28)29)31-33-13-3-12-32(23(20)33)14-16-4-10-19(26)11-5-16/h4-11H,1,3,12-14H2,2H3,(H,30,34)
InChIKeyXWBHSOMCVNTKBL-UHFFFAOYSA-N
XLogP5.15
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.92
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Methyl 4-[[1,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-7-yl]methyl]benzoate
CID 16027185
methyl 4-chloro-2-[(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl)amino]benzoate
CID 16024370
2-[5-[(4-Chlorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate
CID 2316223
Ethyl 7-(4-chlorophenyl)-3-(2-phenylethyl)-1H,2H,3H,4H-pyrazolo[1,5-A][1,3,5]triazine-8-carboxylate
CID 135506178
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 5-(4-chlorophenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 2884602
Ethyl 7-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-1H,2H,3H,4H-pyrazolo[1,5-A][1,3,5]triazine-8-carboxylate
CID 135609737
benzyl N-[3-chloro-5-[(2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)carbamoyl]phenyl]carbamate
CID 177665726
Methyl 4-[[1-[(3-chlorophenyl)methyl]-6-fluoroindazol-3-yl]carbamoyl]benzoate
CID 66858047
Methyl 4-[[1-[(3-chlorophenyl)methyl]-7-fluoroindazol-3-yl]carbamoyl]benzoate
CID 66858535
Methyl 4-[[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoate
CID 66859383

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethenyl]benzoate?
The IUPAC name of methyl 4-[1-[[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethenyl]benzoate (CID 145296876) is methyl 4-[1-[[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethenyl]benzoate.
What is the SMILES notation for methyl 4-[1-[[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethenyl]benzoate?
The canonical SMILES for methyl 4-[1-[[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethenyl]benzoate is C=C(NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1ccc(Cl)cc1)CCC2)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[1-[[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethenyl]benzoate?
The InChIKey is XWBHSOMCVNTKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O3/c1-15(17-6-8-18(9-7-17)24(35)36-2)30-22(34)20-21(25(27,28)29)31-33-13-3-12-32(23(20)33)14-16-4-10-19(26)11-5-16/h4-11H,1,3,12-14H2,2H3,(H,30,34).
What are the key properties of methyl 4-[1-[[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethenyl]benzoate?
methyl 4-[1-[[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethenyl]benzoate has a molecular weight of 518.92 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethenyl]benzoate is sourced from PubChem (CID 145296876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).