5-methyl-3-phenyl-6-pyridin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

C19H17F3N4O — CID 155883961

IUPAC5-methyl-3-phenyl-6-pyridin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1=C(c2cccnc2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C19H17F3N4O/c1-11-14(13-8-5-9-23-10-13)18(27)26-17(24-11)15(12-6-3-2-4-7-12)16(25-26)19(20,21)22/h2-10,15-17,24-25H,1H3
InChIKeyNFAKECXNRMZMIW-UHFFFAOYSA-N
MW374.37 g/mol
LogP2.80
Rot. Bonds2

About 5-methyl-3-phenyl-6-pyridin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-methyl-3-phenyl-6-pyridin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155883961) has the molecular formula C19H17F3N4O and a molecular weight of 374.37 g/mol. Its IUPAC name is 5-methyl-3-phenyl-6-pyridin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-3-phenyl-6-pyridin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID155883961
Molecular FormulaC19H17F3N4O
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name5-methyl-3-phenyl-6-pyridin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1=C(c2cccnc2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C19H17F3N4O/c1-11-14(13-8-5-9-23-10-13)18(27)26-17(24-11)15(12-6-3-2-4-7-12)16(25-26)19(20,21)22/h2-10,15-17,24-25H,1H3
InChIKeyNFAKECXNRMZMIW-UHFFFAOYSA-N
XLogP2.80
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-5-[3-(6-methyl-3-pyridinyl)phenyl]-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 156023000
3,7,7-trimethyl-4-(pyridin-4-yl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one (7)
CID 52972614
3,7,7-trimethyl-4-(pyridin-3-yl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one (6)
CID 121237844
US9328120, 33 (enantiomer 1)
CID 72669223
1-(4,4-difluorocyclohexyl)-6-[(1R,2R)-2-pyridin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 126962076
7,7-dimethyl-4-pyridin-3-yl-3-(trifluoromethyl)-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one
CID 137554317
5-methyl-7-oxo-3-phenyl-N-pyridin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883807
5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883820
5-methyl-7-oxo-3-phenyl-N-pyridin-4-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883852
5-methyl-7-oxo-3-phenyl-N-pyridin-2-ylsulfonyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883925
2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-pyridin-4-ylacetamide
CID 155883948
2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-pyridin-3-ylacetamide
CID 155883952

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-phenyl-6-pyridin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-3-phenyl-6-pyridin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155883961) is 5-methyl-3-phenyl-6-pyridin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-3-phenyl-6-pyridin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-3-phenyl-6-pyridin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC1=C(c2cccnc2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of 5-methyl-3-phenyl-6-pyridin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is NFAKECXNRMZMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O/c1-11-14(13-8-5-9-23-10-13)18(27)26-17(24-11)15(12-6-3-2-4-7-12)16(25-26)19(20,21)22/h2-10,15-17,24-25H,1H3.
What are the key properties of 5-methyl-3-phenyl-6-pyridin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-methyl-3-phenyl-6-pyridin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 374.37 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-phenyl-6-pyridin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155883961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).