2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-4-one

C21H20F3N5O3 — CID 155884014

IUPAC2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-4-one
SMILESCC1=C(c2nc3c(o2)CCCNC3=O)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C21H20F3N5O3/c1-10-13(19-27-15-12(32-19)8-5-9-25-18(15)30)20(31)29-17(26-10)14(11-6-3-2-4-7-11)16(28-29)21(22,23)24/h2-4,6-7,14,16-17,26,28H,5,8-9H2,1H3,(H,25,30)
InChIKeyVTACITHQNURPHF-UHFFFAOYSA-N
MW447.42 g/mol
LogP2.07
Rot. Bonds2

About 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-4-one

2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-4-one (PubChem CID 155884014) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-4-one
PubChem CID155884014
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-4-one
SMILESCC1=C(c2nc3c(o2)CCCNC3=O)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C21H20F3N5O3/c1-10-13(19-27-15-12(32-19)8-5-9-25-18(15)30)20(31)29-17(26-10)14(11-6-3-2-4-7-11)16(28-29)21(22,23)24/h2-4,6-7,14,16-17,26,28H,5,8-9H2,1H3,(H,25,30)
InChIKeyVTACITHQNURPHF-UHFFFAOYSA-N
XLogP2.07
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-4-one?
The IUPAC name of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-4-one (CID 155884014) is 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-4-one?
The canonical SMILES for 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-4-one is CC1=C(c2nc3c(o2)CCCNC3=O)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-4-one?
The InChIKey is VTACITHQNURPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-10-13(19-27-15-12(32-19)8-5-9-25-18(15)30)20(31)29-17(26-10)14(11-6-3-2-4-7-11)16(28-29)21(22,23)24/h2-4,6-7,14,16-17,26,28H,5,8-9H2,1H3,(H,25,30).
What are the key properties of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-4-one?
2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-4-one has a molecular weight of 447.42 g/mol, XLogP of 2.07, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-4-one is sourced from PubChem (CID 155884014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).