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

C21H23F3N4O3 — CID 168965979

IUPACtert-butyl 6-(prop-2-enoylamino)-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate
SMILESC=CC(=O)NC1CN(C(=O)OC(C)(C)C)c2c(-c3ccc(C(F)(F)F)cc3)cnn2C1
InChIInChI=1S/C21H23F3N4O3/c1-5-17(29)26-15-11-27(19(30)31-20(2,3)4)18-16(10-25-28(18)12-15)13-6-8-14(9-7-13)21(22,23)24/h5-10,15H,1,11-12H2,2-4H3,(H,26,29)
InChIKeyPIFOETZLHSJZIO-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.99
Rot. Bonds3

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

tert-butyl 6-(prop-2-enoylamino)-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate (PubChem CID 168965979) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is tert-butyl 6-(prop-2-enoylamino)-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(prop-2-enoylamino)-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate
PubChem CID168965979
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Nametert-butyl 6-(prop-2-enoylamino)-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate
SMILESC=CC(=O)NC1CN(C(=O)OC(C)(C)C)c2c(-c3ccc(C(F)(F)F)cc3)cnn2C1
InChIInChI=1S/C21H23F3N4O3/c1-5-17(29)26-15-11-27(19(30)31-20(2,3)4)18-16(10-25-28(18)12-15)13-6-8-14(9-7-13)21(22,23)24/h5-10,15H,1,11-12H2,2-4H3,(H,26,29)
InChIKeyPIFOETZLHSJZIO-UHFFFAOYSA-N
XLogP3.99
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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 6-(aminomethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate
CID 168965795
benzyl N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]carbamate
CID 168965957
tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate
CID 169259324
N-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]prop-2-enamide
CID 155344343
N-(1-prop-2-enoylazetidin-3-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 172888721
tert-butyl 3-[2-oxo-4-(prop-2-enoylamino)pyrrolidin-1-yl]azetidine-1-carboxylate
CID 146077378
N-[5-cyano-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide
CID 163235790
tert-butyl (6R)-6-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170567981
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 (1S,5R)-8-[[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 146510226
N-[1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide
CID 163235834

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(prop-2-enoylamino)-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate?
The IUPAC name of tert-butyl 6-(prop-2-enoylamino)-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate (CID 168965979) is tert-butyl 6-(prop-2-enoylamino)-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(prop-2-enoylamino)-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate?
The canonical SMILES for tert-butyl 6-(prop-2-enoylamino)-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate is C=CC(=O)NC1CN(C(=O)OC(C)(C)C)c2c(-c3ccc(C(F)(F)F)cc3)cnn2C1.
What is the InChIKey of tert-butyl 6-(prop-2-enoylamino)-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate?
The InChIKey is PIFOETZLHSJZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-5-17(29)26-15-11-27(19(30)31-20(2,3)4)18-16(10-25-28(18)12-15)13-6-8-14(9-7-13)21(22,23)24/h5-10,15H,1,11-12H2,2-4H3,(H,26,29).
What are the key properties of tert-butyl 6-(prop-2-enoylamino)-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate?
tert-butyl 6-(prop-2-enoylamino)-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate has a molecular weight of 436.43 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(prop-2-enoylamino)-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate is sourced from PubChem (CID 168965979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).