tert-butyl N-[[4-methyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate

C20H25F3N4O2 — CID 168965853

IUPACtert-butyl N-[[4-methyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate
SMILESCN1CC(CNC(=O)OC(C)(C)C)Cn2ncc(-c3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C20H25F3N4O2/c1-19(2,3)29-18(28)24-9-13-11-26(4)17-16(10-25-27(17)12-13)14-5-7-15(8-6-14)20(21,22)23/h5-8,10,13H,9,11-12H2,1-4H3,(H,24,28)
InChIKeyTXTBYPBDFINRDP-UHFFFAOYSA-N
MW410.44 g/mol
LogP4.16
Rot. Bonds3

About tert-butyl N-[[4-methyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate

tert-butyl N-[[4-methyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate (PubChem CID 168965853) has the molecular formula C20H25F3N4O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is tert-butyl N-[[4-methyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-methyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate
PubChem CID168965853
Molecular FormulaC20H25F3N4O2
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC Nametert-butyl N-[[4-methyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate
SMILESCN1CC(CNC(=O)OC(C)(C)C)Cn2ncc(-c3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C20H25F3N4O2/c1-19(2,3)29-18(28)24-9-13-11-26(4)17-16(10-25-27(17)12-13)14-5-7-15(8-6-14)20(21,22)23/h5-8,10,13H,9,11-12H2,1-4H3,(H,24,28)
InChIKeyTXTBYPBDFINRDP-UHFFFAOYSA-N
XLogP4.16
TPSA59.39 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 ≤ 54.16
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 (E)-4-oxo-4-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methylamino]but-2-enoate
CID 168965790
tert-butyl N-[[(2S)-4-methyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-2-yl]methyl]carbamate
CID 96538109
tert-butyl N-[[4-methyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperazin-2-yl]methyl]carbamate
CID 71855666
tert-butyl 6-(aminomethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate
CID 168965795
tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate
CID 108916564
benzyl N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]carbamate
CID 168965957
butyl N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate
CID 175895011
tert-butyl N-[[1-[(3-carbamoylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-6-yl]methyl]carbamate
CID 169043710
tert-butyl N-[2-oxo-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916563
tert-butyl N-[[4-[6-[4-(trifluoromethyl)pyrazol-1-yl]indazol-2-yl]cyclohexyl]methyl]carbamate
CID 171469271
tert-butyl N-[[1-[2-(4-phenylphenyl)propan-2-yl]piperidin-4-yl]methyl]carbamate
CID 58504033

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-methyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-methyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate (CID 168965853) is tert-butyl N-[[4-methyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-methyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-methyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate is CN1CC(CNC(=O)OC(C)(C)C)Cn2ncc(-c3ccc(C(F)(F)F)cc3)c21.
What is the InChIKey of tert-butyl N-[[4-methyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate?
The InChIKey is TXTBYPBDFINRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2/c1-19(2,3)29-18(28)24-9-13-11-26(4)17-16(10-25-27(17)12-13)14-5-7-15(8-6-14)20(21,22)23/h5-8,10,13H,9,11-12H2,1-4H3,(H,24,28).
What are the key properties of tert-butyl N-[[4-methyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate?
tert-butyl N-[[4-methyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate has a molecular weight of 410.44 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-methyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate is sourced from PubChem (CID 168965853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).