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

C20H20F3N5O2 — CID 155883992

IUPAC5-methyl-3-pyridin-3-yl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1=C(c2nc3c(o2)CCCC3)C(=O)N2NC(C(F)(F)F)C(c3cccnc3)C2N1
InChIInChI=1S/C20H20F3N5O2/c1-10-14(18-26-12-6-2-3-7-13(12)30-18)19(29)28-17(25-10)15(11-5-4-8-24-9-11)16(27-28)20(21,22)23/h4-5,8-9,15-17,25,27H,2-3,6-7H2,1H3
InChIKeyODWKABDQQMDQIU-UHFFFAOYSA-N
MW419.41 g/mol
LogP2.67
Rot. Bonds2

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

5-methyl-3-pyridin-3-yl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155883992) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 5-methyl-3-pyridin-3-yl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-3-pyridin-3-yl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID155883992
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name5-methyl-3-pyridin-3-yl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1=C(c2nc3c(o2)CCCC3)C(=O)N2NC(C(F)(F)F)C(c3cccnc3)C2N1
InChIInChI=1S/C20H20F3N5O2/c1-10-14(18-26-12-6-2-3-7-13(12)30-18)19(29)28-17(25-10)15(11-5-4-8-24-9-11)16(27-28)20(21,22)23/h4-5,8-9,15-17,25,27H,2-3,6-7H2,1H3
InChIKeyODWKABDQQMDQIU-UHFFFAOYSA-N
XLogP2.67
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-(7-amino-4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884104
6-(6-chloro-4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884059
5-methyl-6-[5-[(3R)-oxan-3-yl]-1,3,4-oxadiazol-2-yl]-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884240
5-methyl-6-[5-(6-oxo-1H-pyridin-2-yl)-1,3,4-oxadiazol-2-yl]-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884298
6-imidazo[1,2-a]pyridin-6-yl-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155883964
2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid
CID 155884097
5-methyl-6-([1,3]oxazolo[4,5-c]pyridin-2-yl)-7-oxo-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
CID 155884214
N-(4,5-dimethyl-1,3-oxazol-2-yl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883861
6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155883997
2-methoxy-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884019
6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-2-(oxan-4-yloxy)-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884034
5-methyl-N-(2-methylsulfonylphenyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883889

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-pyridin-3-yl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-3-pyridin-3-yl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155883992) is 5-methyl-3-pyridin-3-yl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-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-pyridin-3-yl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-3-pyridin-3-yl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC1=C(c2nc3c(o2)CCCC3)C(=O)N2NC(C(F)(F)F)C(c3cccnc3)C2N1.
What is the InChIKey of 5-methyl-3-pyridin-3-yl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ODWKABDQQMDQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-10-14(18-26-12-6-2-3-7-13(12)30-18)19(29)28-17(25-10)15(11-5-4-8-24-9-11)16(27-28)20(21,22)23/h4-5,8-9,15-17,25,27H,2-3,6-7H2,1H3.
What are the key properties of 5-methyl-3-pyridin-3-yl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-methyl-3-pyridin-3-yl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 419.41 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-pyridin-3-yl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155883992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).