2-[1-chloro-2-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)ethenyl]-1,3-benzoxazole

C17H13ClN4O — CID 127265013

IUPAC2-[1-chloro-2-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)ethenyl]-1,3-benzoxazole
SMILESCc1nn(C)c2ncc(C=C(Cl)c3nc4ccccc4o3)cc12
InChIInChI=1S/C17H13ClN4O/c1-10-12-7-11(9-19-16(12)22(2)21-10)8-13(18)17-20-14-5-3-4-6-15(14)23-17/h3-9H,1-2H3
InChIKeyCDIMQJBQNJPHBM-UHFFFAOYSA-N
MW324.77 g/mol
LogP4.15
Rot. Bonds2

About 2-[1-chloro-2-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)ethenyl]-1,3-benzoxazole

2-[1-chloro-2-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)ethenyl]-1,3-benzoxazole (PubChem CID 127265013) has the molecular formula C17H13ClN4O and a molecular weight of 324.77 g/mol. Its IUPAC name is 2-[1-chloro-2-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)ethenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-chloro-2-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)ethenyl]-1,3-benzoxazole
PubChem CID127265013
Molecular FormulaC17H13ClN4O
Molecular Weight324.77 g/mol
Exact Mass324.08
IUPAC Name2-[1-chloro-2-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)ethenyl]-1,3-benzoxazole
SMILESCc1nn(C)c2ncc(C=C(Cl)c3nc4ccccc4o3)cc12
InChIInChI=1S/C17H13ClN4O/c1-10-12-7-11(9-19-16(12)22(2)21-10)8-13(18)17-20-14-5-3-4-6-15(14)23-17/h3-9H,1-2H3
InChIKeyCDIMQJBQNJPHBM-UHFFFAOYSA-N
XLogP4.15
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Sapanisertib
CID 45375953
5-(6-Azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 139207773
3-(2-Azanyl-1,3-benzoxazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 139207774
Midobrutinib
CID 118519887
5-(1-Propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 127046077
3-(2-Amino-1,3-benzoxazol-5-yl)-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 142608581
3-(2-amino-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 142608587
5-(6-Azanyl-4-methyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 139207772
1-[4-(Furan-2-yl)-11-propyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(2-methoxyphenyl)urea
CID 10928182
1-[4-(Furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(2-methoxyphenyl)urea
CID 11058550
1-[11-Butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(2-methoxyphenyl)urea
CID 11059351
1-[11-Ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(2-methoxyphenyl)urea
CID 11112543

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)ethenyl]-1,3-benzoxazole?
The IUPAC name of 2-[1-chloro-2-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)ethenyl]-1,3-benzoxazole (CID 127265013) is 2-[1-chloro-2-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)ethenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-chloro-2-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)ethenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-chloro-2-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)ethenyl]-1,3-benzoxazole is Cc1nn(C)c2ncc(C=C(Cl)c3nc4ccccc4o3)cc12.
What is the InChIKey of 2-[1-chloro-2-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)ethenyl]-1,3-benzoxazole?
The InChIKey is CDIMQJBQNJPHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O/c1-10-12-7-11(9-19-16(12)22(2)21-10)8-13(18)17-20-14-5-3-4-6-15(14)23-17/h3-9H,1-2H3.
What are the key properties of 2-[1-chloro-2-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)ethenyl]-1,3-benzoxazole?
2-[1-chloro-2-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)ethenyl]-1,3-benzoxazole has a molecular weight of 324.77 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-2-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)ethenyl]-1,3-benzoxazole is sourced from PubChem (CID 127265013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).