methyl 2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C16H16F3N3O2 — CID 157156360

IUPACmethyl 2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1c(C)nn2c1N(c1ccc(C(F)(F)F)cc1)CCC2
InChIInChI=1S/C16H16F3N3O2/c1-10-13(15(23)24-2)14-21(8-3-9-22(14)20-10)12-6-4-11(5-7-12)16(17,18)19/h4-7H,3,8-9H2,1-2H3
InChIKeyCAORBENRTCIMBE-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.54
Rot. Bonds2

About methyl 2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

methyl 2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 157156360) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is methyl 2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID157156360
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Namemethyl 2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1c(C)nn2c1N(c1ccc(C(F)(F)F)cc1)CCC2
InChIInChI=1S/C16H16F3N3O2/c1-10-13(15(23)24-2)14-21(8-3-9-22(14)20-10)12-6-4-11(5-7-12)16(17,18)19/h4-7H,3,8-9H2,1-2H3
InChIKeyCAORBENRTCIMBE-UHFFFAOYSA-N
XLogP3.54
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 152616780
methyl 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
CID 162079623
methyl 4-[(1S)-1-[[6-methyl-1-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 159644975
methyl 5-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 56661570
methyl 4-amino-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 107346344
methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 158434017
methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carboxylate
CID 67992519
dimethyl 3-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631943
methyl 4-[(1S)-1-[[1-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047515
methyl (4S)-7-iodo-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylate
CID 142336744
4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030809
methyl 5,8-dimethyl-4-oxo-1-[4-(trifluoromethyl)phenyl]quinoline-3-carboxylate
CID 177224137

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of methyl 2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 157156360) is methyl 2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is COC(=O)c1c(C)nn2c1N(c1ccc(C(F)(F)F)cc1)CCC2.
What is the InChIKey of methyl 2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is CAORBENRTCIMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-10-13(15(23)24-2)14-21(8-3-9-22(14)20-10)12-6-4-11(5-7-12)16(17,18)19/h4-7H,3,8-9H2,1-2H3.
What are the key properties of methyl 2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
methyl 2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 339.32 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 157156360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).