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

C22H22N4O3 — CID 155883997

IUPAC6-(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
SMILESCOc1cccc2oc(C3=C(C)NC4C(c5ccccc5)C(C)NN4C3=O)nc12
InChIInChI=1S/C22H22N4O3/c1-12-18(21-24-19-15(28-3)10-7-11-16(19)29-21)22(27)26-20(23-12)17(13(2)25-26)14-8-5-4-6-9-14/h4-11,13,17,20,23,25H,1-3H3
InChIKeyXBIMRWAZQZQGSZ-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.02
Rot. Bonds3

About 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

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 (PubChem CID 155883997) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID155883997
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name6-(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
SMILESCOc1cccc2oc(C3=C(C)NC4C(c5ccccc5)C(C)NN4C3=O)nc12
InChIInChI=1S/C22H22N4O3/c1-12-18(21-24-19-15(28-3)10-7-11-16(19)29-21)22(27)26-20(23-12)17(13(2)25-26)14-8-5-4-6-9-14/h4-11,13,17,20,23,25H,1-3H3
InChIKeyXBIMRWAZQZQGSZ-UHFFFAOYSA-N
XLogP3.02
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
6-(4-methoxy-1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884040
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-[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
6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-5-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
CID 155884072
[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-(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
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-(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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc2oc(C3=C(C)NC4C(c5ccccc5)C(C)NN4C3=O)nc12.
What is the InChIKey of 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?
The InChIKey is XBIMRWAZQZQGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-12-18(21-24-19-15(28-3)10-7-11-16(19)29-21)22(27)26-20(23-12)17(13(2)25-26)14-8-5-4-6-9-14/h4-11,13,17,20,23,25H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 390.44 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155883997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).