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

C17H17F3N4O3S — CID 168965817

IUPACN-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(S(C)(=O)=O)c2c(-c3ccc(C(F)(F)F)cc3)cnn2C1
InChIInChI=1S/C17H17F3N4O3S/c1-3-15(25)22-13-9-23-16(24(10-13)28(2,26)27)14(8-21-23)11-4-6-12(7-5-11)17(18,19)20/h3-8,13H,1,9-10H2,2H3,(H,22,25)
InChIKeyXXYWGDGOUYUUOA-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.02
Rot. Bonds4

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

N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]prop-2-enamide (PubChem CID 168965817) has the molecular formula C17H17F3N4O3S and a molecular weight of 414.41 g/mol. Its IUPAC name is N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]prop-2-enamide
PubChem CID168965817
Molecular FormulaC17H17F3N4O3S
Molecular Weight414.41 g/mol
Exact Mass414.10
IUPAC NameN-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(S(C)(=O)=O)c2c(-c3ccc(C(F)(F)F)cc3)cnn2C1
InChIInChI=1S/C17H17F3N4O3S/c1-3-15(25)22-13-9-23-16(24(10-13)28(2,26)27)14(8-21-23)11-4-6-12(7-5-11)17(18,19)20/h3-8,13H,1,9-10H2,2H3,(H,22,25)
InChIKeyXXYWGDGOUYUUOA-UHFFFAOYSA-N
XLogP2.02
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.02
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

7,7-Dimethyl-N-{1-methyl-1-[4-(trifluoromethyl)phenyl]ethyl}-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136030614
N-{1-Ethyl-1-[4-(trifluoromethyl)phenyl]propyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059340
7,7-Dimethyl-5-phenyl-N-{1-propyl-1-[4-(trifluoromethyl)phenyl]-butyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059341
N-{1-Butyl-1-[4-(trifluoromethyl)phenyl]pentyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059342
N-{1-Isopropyl-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059343
Pyrazolo[1,5-a]pyriMidine-3-carboxaMide, N-[(4-fluorophenyl)Methyl]-4,5,6,7-tetrahydro-5-(4-Methylphenyl)-7-(trifluoroMethyl)-, (5R,7S)-
CID 136234639
5-(4-Methylphenyl)-3-(1-piperidinylcarbonyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 3134021
N-(2-morpholinoethyl)-5-(p-tolyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3802838
(5S,7R)-5-phenyl-7-(trifluoromethyl)-N-(4-(trifluoromethyl)benzyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136030677
N-[(4-methylphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137091090
N-cyclohexyl-N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3134023
n-Cyclohexyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2884120

Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]prop-2-enamide (CID 168965817) is N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]prop-2-enamide is C=CC(=O)NC1CN(S(C)(=O)=O)c2c(-c3ccc(C(F)(F)F)cc3)cnn2C1.
What is the InChIKey of N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]prop-2-enamide?
The InChIKey is XXYWGDGOUYUUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3S/c1-3-15(25)22-13-9-23-16(24(10-13)28(2,26)27)14(8-21-23)11-4-6-12(7-5-11)17(18,19)20/h3-8,13H,1,9-10H2,2H3,(H,22,25).
What are the key properties of N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]prop-2-enamide?
N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]prop-2-enamide has a molecular weight of 414.41 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]prop-2-enamide is sourced from PubChem (CID 168965817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).