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

C20H25F3N4O2 — CID 168965795

IUPACtert-butyl 6-(aminomethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN)Cn2ncc(Cc3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C20H25F3N4O2/c1-19(2,3)29-18(28)26-11-14(9-24)12-27-17(26)15(10-25-27)8-13-4-6-16(7-5-13)20(21,22)23/h4-7,10,14H,8-9,11-12,24H2,1-3H3
InChIKeyKJRAEZJAPZRYFN-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.82
Rot. Bonds3

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

tert-butyl 6-(aminomethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate (PubChem CID 168965795) has the molecular formula C20H25F3N4O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is tert-butyl 6-(aminomethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(aminomethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate
PubChem CID168965795
Molecular FormulaC20H25F3N4O2
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC Nametert-butyl 6-(aminomethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN)Cn2ncc(Cc3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C20H25F3N4O2/c1-19(2,3)29-18(28)26-11-14(9-24)12-27-17(26)15(10-25-27)8-13-4-6-16(7-5-13)20(21,22)23/h4-7,10,14H,8-9,11-12,24H2,1-3H3
InChIKeyKJRAEZJAPZRYFN-UHFFFAOYSA-N
XLogP3.82
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-(prop-2-enoylamino)-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate
CID 168965979
tert-butyl (3R,4R)-3-(aminomethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57364947
tert-butyl N-[[4-methyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate
CID 168965853
tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 45072199
tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 44890957
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 119484156
tert-butyl (3S,4R)-3-ethenyl-3-hydroxy-4-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxylate
CID 174333394
tert-butyl (3R,4R)-3-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 166100800
tert-butyl 4-[[2-cyano-4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxylate
CID 166100292
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
CID 166100670
tert-butyl 3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 67775565

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(aminomethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate?
The IUPAC name of tert-butyl 6-(aminomethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate (CID 168965795) is tert-butyl 6-(aminomethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(aminomethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate?
The canonical SMILES for tert-butyl 6-(aminomethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate is CC(C)(C)OC(=O)N1CC(CN)Cn2ncc(Cc3ccc(C(F)(F)F)cc3)c21.
What is the InChIKey of tert-butyl 6-(aminomethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate?
The InChIKey is KJRAEZJAPZRYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2/c1-19(2,3)29-18(28)26-11-14(9-24)12-27-17(26)15(10-25-27)8-13-4-6-16(7-5-13)20(21,22)23/h4-7,10,14H,8-9,11-12,24H2,1-3H3.
What are the key properties of tert-butyl 6-(aminomethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate?
tert-butyl 6-(aminomethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate has a molecular weight of 410.44 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(aminomethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate is sourced from PubChem (CID 168965795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).