(4S)-1-(1,3-benzoxazol-2-yl)-4-(3-bromo-4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C21H17BrN4O3 — CID 136793732

IUPAC(4S)-1-(1,3-benzoxazol-2-yl)-4-(3-bromo-4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3o2)cc1Br
InChIInChI=1S/C21H17BrN4O3/c1-11-19-13(12-7-8-16(28-2)14(22)9-12)10-18(27)24-20(19)26(25-11)21-23-15-5-3-4-6-17(15)29-21/h3-9,13H,10H2,1-2H3,(H,24,27)/t13-/m0/s1
InChIKeyIGZAGJHWWGKWLP-ZDUSSCGKSA-N
MW453.30 g/mol
LogP4.57
Rot. Bonds3

About (4S)-1-(1,3-benzoxazol-2-yl)-4-(3-bromo-4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-1-(1,3-benzoxazol-2-yl)-4-(3-bromo-4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136793732) has the molecular formula C21H17BrN4O3 and a molecular weight of 453.30 g/mol. Its IUPAC name is (4S)-1-(1,3-benzoxazol-2-yl)-4-(3-bromo-4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(1,3-benzoxazol-2-yl)-4-(3-bromo-4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136793732
Molecular FormulaC21H17BrN4O3
Molecular Weight453.30 g/mol
Exact Mass452.05
IUPAC Name(4S)-1-(1,3-benzoxazol-2-yl)-4-(3-bromo-4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3o2)cc1Br
InChIInChI=1S/C21H17BrN4O3/c1-11-19-13(12-7-8-16(28-2)14(22)9-12)10-18(27)24-20(19)26(25-11)21-23-15-5-3-4-6-17(15)29-21/h3-9,13H,10H2,1-2H3,(H,24,27)/t13-/m0/s1
InChIKeyIGZAGJHWWGKWLP-ZDUSSCGKSA-N
XLogP4.57
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-(3-bromo-4-methoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793814
1-(1,3-benzoxazol-2-yl)-4-(3-chlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135964911
4-[(4R)-1-(1,3-benzoxazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 136793735
(4R)-1-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793714
(4R)-4-(3-bromo-4-methoxyphenyl)-3-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136689378
(4R)-1-(1,3-benzoxazol-2-yl)-4-(2,6-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793920
4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135654356
1-(1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893145
(4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871233
(4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871235
4-(4-methoxy-3-propan-2-yloxyphenyl)-3-methyl-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135654989
(4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-propoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871172

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(1,3-benzoxazol-2-yl)-4-(3-bromo-4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(1,3-benzoxazol-2-yl)-4-(3-bromo-4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136793732) is (4S)-1-(1,3-benzoxazol-2-yl)-4-(3-bromo-4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-1-(1,3-benzoxazol-2-yl)-4-(3-bromo-4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(1,3-benzoxazol-2-yl)-4-(3-bromo-4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3o2)cc1Br.
What is the InChIKey of (4S)-1-(1,3-benzoxazol-2-yl)-4-(3-bromo-4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is IGZAGJHWWGKWLP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17BrN4O3/c1-11-19-13(12-7-8-16(28-2)14(22)9-12)10-18(27)24-20(19)26(25-11)21-23-15-5-3-4-6-17(15)29-21/h3-9,13H,10H2,1-2H3,(H,24,27)/t13-/m0/s1.
What are the key properties of (4S)-1-(1,3-benzoxazol-2-yl)-4-(3-bromo-4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(1,3-benzoxazol-2-yl)-4-(3-bromo-4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 453.30 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(1,3-benzoxazol-2-yl)-4-(3-bromo-4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136793732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).