N-[[4-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide

C19H21F3N4O — CID 169043729

IUPACN-[[4-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1CN(C)c2c(Cc3cccc(C(F)(F)F)c3)cnn2C1
InChIInChI=1S/C19H21F3N4O/c1-3-17(27)23-9-14-11-25(2)18-15(10-24-26(18)12-14)7-13-5-4-6-16(8-13)19(20,21)22/h3-6,8,10,14H,1,7,9,11-12H2,2H3,(H,23,27)
InChIKeyLKJQZBJZQGLVML-UHFFFAOYSA-N
MW378.40 g/mol
LogP2.86
Rot. Bonds5

About N-[[4-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide

N-[[4-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide (PubChem CID 169043729) has the molecular formula C19H21F3N4O and a molecular weight of 378.40 g/mol. Its IUPAC name is N-[[4-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
PubChem CID169043729
Molecular FormulaC19H21F3N4O
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC NameN-[[4-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1CN(C)c2c(Cc3cccc(C(F)(F)F)c3)cnn2C1
InChIInChI=1S/C19H21F3N4O/c1-3-17(27)23-9-14-11-25(2)18-15(10-24-26(18)12-14)7-13-5-4-6-16(8-13)19(20,21)22/h3-6,8,10,14H,1,7,9,11-12H2,2H3,(H,23,27)
InChIKeyLKJQZBJZQGLVML-UHFFFAOYSA-N
XLogP2.86
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide with MolForge

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Related Compounds

N-[[(6R)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945464
N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945486
2-(2-oxobut-3-enyl)-6-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid
CID 167682714
N-(oxan-4-ylmethyl)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 42360109
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 164596008
N-[[2-[[3-(nitrosomethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-6-yl]methyl]prop-2-enamide
CID 168965809
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
1-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]azetidin-1-yl]prop-2-en-1-one
CID 167677057
N-[2-(2-methylpyrazol-3-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 77094388
CID 157097991
CID 157097991
N-[3-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydro-1H-inden-1-yl]prop-2-enamide
CID 167591709
1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 102802687

Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide (CID 169043729) is N-[[4-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide is C=CC(=O)NCC1CN(C)c2c(Cc3cccc(C(F)(F)F)c3)cnn2C1.
What is the InChIKey of N-[[4-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide?
The InChIKey is LKJQZBJZQGLVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O/c1-3-17(27)23-9-14-11-25(2)18-15(10-24-26(18)12-14)7-13-5-4-6-16(8-13)19(20,21)22/h3-6,8,10,14H,1,7,9,11-12H2,2H3,(H,23,27).
What are the key properties of N-[[4-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide?
N-[[4-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide has a molecular weight of 378.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide is sourced from PubChem (CID 169043729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).