(1-methylpyrazol-4-yl)methanol;3-[(1-methylpyrazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one

C37H29F6N7O7 — CID 158999207

IUPAC(1-methylpyrazol-4-yl)methanol;3-[(1-methylpyrazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one
SMILESCn1cc(CO)cn1.Cn1cc(Cn2c(=O)oc3ccc(-c4ccc(OC(F)(F)F)cc4)nc32)cn1.O=C1Cc2nc(-c3ccc(OC(F)(F)F)cc3)ccc2O1
InChIInChI=1S/C18H13F3N4O3.C14H8F3NO3.C5H8N2O/c1-24-9-11(8-22-24)10-25-16-15(27-17(25)26)7-6-14(23-16)12-2-4-13(5-3-12)28-18(19,20)21;15-14(16,17)21-9-3-1-8(2-4-9)10-5-6-12-11(18-10)7-13(19)20-12;1-7-3-5(4-8)2-6-7/h2-9H,10H2,1H3;1-6H,7H2;2-3,8H,4H2,1H3
InChIKeyJRDCRJZIJWGSGR-UHFFFAOYSA-N
MW797.67 g/mol
LogP6.36
Rot. Bonds7

About (1-methylpyrazol-4-yl)methanol;3-[(1-methylpyrazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one

(1-methylpyrazol-4-yl)methanol;3-[(1-methylpyrazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one (PubChem CID 158999207) has the molecular formula C37H29F6N7O7 and a molecular weight of 797.67 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)methanol;3-[(1-methylpyrazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)methanol;3-[(1-methylpyrazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one
PubChem CID158999207
Molecular FormulaC37H29F6N7O7
Molecular Weight797.67 g/mol
Exact Mass797.20
IUPAC Name(1-methylpyrazol-4-yl)methanol;3-[(1-methylpyrazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one
SMILESCn1cc(CO)cn1.Cn1cc(Cn2c(=O)oc3ccc(-c4ccc(OC(F)(F)F)cc4)nc32)cn1.O=C1Cc2nc(-c3ccc(OC(F)(F)F)cc3)ccc2O1
InChIInChI=1S/C18H13F3N4O3.C14H8F3NO3.C5H8N2O/c1-24-9-11(8-22-24)10-25-16-15(27-17(25)26)7-6-14(23-16)12-2-4-13(5-3-12)28-18(19,20)21;15-14(16,17)21-9-3-1-8(2-4-9)10-5-6-12-11(18-10)7-13(19)20-12;1-7-3-5(4-8)2-6-7/h2-9H,10H2,1H3;1-6H,7H2;2-3,8H,4H2,1H3
InChIKeyJRDCRJZIJWGSGR-UHFFFAOYSA-N
XLogP6.36
TPSA161.55 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.67
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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Related Compounds

4-[6-[4-(2-Hydroxy-2-phenylacetyl)piperazin-1-yl]-3-pyridinyl]-6-(3-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 134496213
4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]pyridin-3-yl]-6-(3-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 134496252
4-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]pyridin-3-yl]-6-(3-hydroxypropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 134497489
3-[(2-Methyl-1,3-oxazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[(2-methylpyrazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412656
(2-methyl-1,3-oxazol-4-yl)methanol;3-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one
CID 157197829
methyl thiohypofluorite;oxolan-3-ylmethanol;3-[[(3R)-oxolan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[[(3S)-oxolan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxolan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one
CID 157340756
(2-methyl-1,2,4-triazol-3-yl)methanol;3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one
CID 157372475
(5-methyl-1,2-oxazol-3-yl)methanol;3-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one
CID 157403737
(3,5-dimethyl-1,2-oxazol-4-yl)methanol;3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one
CID 157529430
pyrimidin-4-ylmethanol;3-(pyrimidin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one
CID 157583953
2-pyrimidin-2-ylethanol;3-(2-pyrimidin-2-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one
CID 157728357
oxetan-3-ylmethanol;3-(oxetan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one
CID 158552639

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)methanol;3-[(1-methylpyrazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one?
The IUPAC name of (1-methylpyrazol-4-yl)methanol;3-[(1-methylpyrazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one (CID 158999207) is (1-methylpyrazol-4-yl)methanol;3-[(1-methylpyrazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one.
What is the SMILES notation for (1-methylpyrazol-4-yl)methanol;3-[(1-methylpyrazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one?
The canonical SMILES for (1-methylpyrazol-4-yl)methanol;3-[(1-methylpyrazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one is Cn1cc(CO)cn1.Cn1cc(Cn2c(=O)oc3ccc(-c4ccc(OC(F)(F)F)cc4)nc32)cn1.O=C1Cc2nc(-c3ccc(OC(F)(F)F)cc3)ccc2O1.
What is the InChIKey of (1-methylpyrazol-4-yl)methanol;3-[(1-methylpyrazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one?
The InChIKey is JRDCRJZIJWGSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3.C14H8F3NO3.C5H8N2O/c1-24-9-11(8-22-24)10-25-16-15(27-17(25)26)7-6-14(23-16)12-2-4-13(5-3-12)28-18(19,20)21;15-14(16,17)21-9-3-1-8(2-4-9)10-5-6-12-11(18-10)7-13(19)20-12;1-7-3-5(4-8)2-6-7/h2-9H,10H2,1H3;1-6H,7H2;2-3,8H,4H2,1H3.
What are the key properties of (1-methylpyrazol-4-yl)methanol;3-[(1-methylpyrazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one?
(1-methylpyrazol-4-yl)methanol;3-[(1-methylpyrazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one has a molecular weight of 797.67 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)methanol;3-[(1-methylpyrazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one is sourced from PubChem (CID 158999207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).