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

C22H18ClF3N4O3 — CID 155884059

IUPAC6-(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
SMILESCOc1cc(Cl)cc2oc(C3=C(C)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)nc12
InChIInChI=1S/C22H18ClF3N4O3/c1-10-15(20-28-17-13(32-2)8-12(23)9-14(17)33-20)21(31)30-19(27-10)16(11-6-4-3-5-7-11)18(29-30)22(24,25)26/h3-9,16,18-19,27,29H,1-2H3
InChIKeyUPFFQTNNSOZTFT-UHFFFAOYSA-N
MW478.86 g/mol
LogP4.21
Rot. Bonds3

About 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

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 (PubChem CID 155884059) has the molecular formula C22H18ClF3N4O3 and a molecular weight of 478.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID155884059
Molecular FormulaC22H18ClF3N4O3
Molecular Weight478.86 g/mol
Exact Mass478.10
IUPAC Name6-(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
SMILESCOc1cc(Cl)cc2oc(C3=C(C)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)nc12
InChIInChI=1S/C22H18ClF3N4O3/c1-10-15(20-28-17-13(32-2)8-12(23)9-14(17)33-20)21(31)30-19(27-10)16(11-6-4-3-5-7-11)18(29-30)22(24,25)26/h3-9,16,18-19,27,29H,1-2H3
InChIKeyUPFFQTNNSOZTFT-UHFFFAOYSA-N
XLogP4.21
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.86
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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-[4-(2-aminoethoxy)-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 155884016
[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazol-4-yl] N,N-dimethylcarbamate
CID 155884042
6-(7-acetyl-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 155884065
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-3-phenyl-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 155883973
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
5-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884157
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-(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
6-(6-amino-4-methoxy-[1,3]oxazolo[4,5-c]pyridin-2-yl)-5-methyl-7-oxo-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
CID 155884168

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(Cl)cc2oc(C3=C(C)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)nc12.
What is the InChIKey of 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?
The InChIKey is UPFFQTNNSOZTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O3/c1-10-15(20-28-17-13(32-2)8-12(23)9-14(17)33-20)21(31)30-19(27-10)16(11-6-4-3-5-7-11)18(29-30)22(24,25)26/h3-9,16,18-19,27,29H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 478.86 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155884059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).