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

C17H17F3N4O2 — CID 168965859

IUPACN-[[(6S)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NC[C@H]1CN(c2ccc(OC(F)(F)F)cc2)c2ccnn2C1
InChIInChI=1S/C17H17F3N4O2/c1-2-15(25)21-9-12-10-23(16-7-8-22-24(16)11-12)13-3-5-14(6-4-13)26-17(18,19)20/h2-8,12H,1,9-11H2,(H,21,25)/t12-/m0/s1
InChIKeyLGAXJJXFBNKZJD-LBPRGKRZSA-N
MW366.34 g/mol
LogP2.85
Rot. Bonds5

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

N-[[(6S)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide (PubChem CID 168965859) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is N-[[(6S)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[(6S)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
PubChem CID168965859
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC NameN-[[(6S)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NC[C@H]1CN(c2ccc(OC(F)(F)F)cc2)c2ccnn2C1
InChIInChI=1S/C17H17F3N4O2/c1-2-15(25)21-9-12-10-23(16-7-8-22-24(16)11-12)13-3-5-14(6-4-13)26-17(18,19)20/h2-8,12H,1,9-11H2,(H,21,25)/t12-/m0/s1
InChIKeyLGAXJJXFBNKZJD-LBPRGKRZSA-N
XLogP2.85
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.85
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

N-[[4-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 169043846
N-[[(6R)-4-(4-phenylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945457
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
N-[[(6R)-4-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945467
butyl N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate
CID 175895011
N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide
CID 170679886
N-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide
CID 97012164
N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 121107711
N-[[4-(4-hydroxypiperidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide
CID 168825015
N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]azetidine-1-carboxamide
CID 75417594
N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]prop-2-enamide
CID 155353721

Frequently Asked Questions

What is the IUPAC name of N-[[(6S)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[(6S)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide (CID 168965859) is N-[[(6S)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[(6S)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[(6S)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide is C=CC(=O)NC[C@H]1CN(c2ccc(OC(F)(F)F)cc2)c2ccnn2C1.
What is the InChIKey of N-[[(6S)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide?
The InChIKey is LGAXJJXFBNKZJD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c1-2-15(25)21-9-12-10-23(16-7-8-22-24(16)11-12)13-3-5-14(6-4-13)26-17(18,19)20/h2-8,12H,1,9-11H2,(H,21,25)/t12-/m0/s1.
What are the key properties of N-[[(6S)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide?
N-[[(6S)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide has a molecular weight of 366.34 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide is sourced from PubChem (CID 168965859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).