2,5-dimethyl-3-phenyl-6-[4-[2-(prop-1-en-2-ylamino)ethoxy]-1,3-benzoxazol-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C26H25N5O3 — CID 157245171

IUPAC2,5-dimethyl-3-phenyl-6-[4-[2-(prop-1-en-2-ylamino)ethoxy]-1,3-benzoxazol-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC=C(C)NCCOc1cccc2oc(-c3c(C)nc4c(-c5ccccc5)c(C)[nH]n4c3=O)nc12
InChIInChI=1S/C26H25N5O3/c1-15(2)27-13-14-33-19-11-8-12-20-23(19)29-25(34-20)22-16(3)28-24-21(18-9-6-5-7-10-18)17(4)30-31(24)26(22)32/h5-12,27,30H,1,13-14H2,2-4H3
InChIKeyKBZFBXVLYUHWAY-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.62
Rot. Bonds7

About 2,5-dimethyl-3-phenyl-6-[4-[2-(prop-1-en-2-ylamino)ethoxy]-1,3-benzoxazol-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

2,5-dimethyl-3-phenyl-6-[4-[2-(prop-1-en-2-ylamino)ethoxy]-1,3-benzoxazol-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 157245171) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2,5-dimethyl-3-phenyl-6-[4-[2-(prop-1-en-2-ylamino)ethoxy]-1,3-benzoxazol-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2,5-dimethyl-3-phenyl-6-[4-[2-(prop-1-en-2-ylamino)ethoxy]-1,3-benzoxazol-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID157245171
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name2,5-dimethyl-3-phenyl-6-[4-[2-(prop-1-en-2-ylamino)ethoxy]-1,3-benzoxazol-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC=C(C)NCCOc1cccc2oc(-c3c(C)nc4c(-c5ccccc5)c(C)[nH]n4c3=O)nc12
InChIInChI=1S/C26H25N5O3/c1-15(2)27-13-14-33-19-11-8-12-20-23(19)29-25(34-20)22-16(3)28-24-21(18-9-6-5-7-10-18)17(4)30-31(24)26(22)32/h5-12,27,30H,1,13-14H2,2-4H3
InChIKeyKBZFBXVLYUHWAY-UHFFFAOYSA-N
XLogP4.62
TPSA97.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-6-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethoxy]-1,3-benzoxazol-2-yl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 146710512
2,5-dimethyl-6-(4-methyl-1,3-benzoxazol-2-yl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 160934701
6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-3-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 159769981
2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-5H-[1,3]oxazolo[4,5-c]pyridin-4-one
CID 158351709
3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 158958933
[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazol-4-yl] N,N-dimethylcarbamate
CID 138557231
5-[2-(dimethylamino)ethoxy]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 138557326
2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazole-4-carbonitrile
CID 138557516
6-(7-methoxy-[1,3]oxazolo[5,4-c]pyridin-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 138557302
3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
CID 138557240
ethyl 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate
CID 138557323
6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
CID 138557486

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-phenyl-6-[4-[2-(prop-1-en-2-ylamino)ethoxy]-1,3-benzoxazol-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2,5-dimethyl-3-phenyl-6-[4-[2-(prop-1-en-2-ylamino)ethoxy]-1,3-benzoxazol-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 157245171) is 2,5-dimethyl-3-phenyl-6-[4-[2-(prop-1-en-2-ylamino)ethoxy]-1,3-benzoxazol-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2,5-dimethyl-3-phenyl-6-[4-[2-(prop-1-en-2-ylamino)ethoxy]-1,3-benzoxazol-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2,5-dimethyl-3-phenyl-6-[4-[2-(prop-1-en-2-ylamino)ethoxy]-1,3-benzoxazol-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is C=C(C)NCCOc1cccc2oc(-c3c(C)nc4c(-c5ccccc5)c(C)[nH]n4c3=O)nc12.
What is the InChIKey of 2,5-dimethyl-3-phenyl-6-[4-[2-(prop-1-en-2-ylamino)ethoxy]-1,3-benzoxazol-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KBZFBXVLYUHWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-15(2)27-13-14-33-19-11-8-12-20-23(19)29-25(34-20)22-16(3)28-24-21(18-9-6-5-7-10-18)17(4)30-31(24)26(22)32/h5-12,27,30H,1,13-14H2,2-4H3.
What are the key properties of 2,5-dimethyl-3-phenyl-6-[4-[2-(prop-1-en-2-ylamino)ethoxy]-1,3-benzoxazol-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2,5-dimethyl-3-phenyl-6-[4-[2-(prop-1-en-2-ylamino)ethoxy]-1,3-benzoxazol-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 455.52 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-phenyl-6-[4-[2-(prop-1-en-2-ylamino)ethoxy]-1,3-benzoxazol-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 157245171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).