(4S)-4-(2-bromophenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one

C12H10BrN3O — CID 135901925

IUPAC(4S)-4-(2-bromophenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
SMILESO=C1C[C@H](c2ccccc2Br)c2cn[nH]c2N1
InChIInChI=1S/C12H10BrN3O/c13-10-4-2-1-3-7(10)8-5-11(17)15-12-9(8)6-14-16-12/h1-4,6,8H,5H2,(H2,14,15,16,17)/t8-/m1/s1
InChIKeyAPSMUSNGLLCFLH-MRVPVSSYSA-N
MW292.14 g/mol
LogP2.65
Rot. Bonds1

About (4S)-4-(2-bromophenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one

(4S)-4-(2-bromophenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one (PubChem CID 135901925) has the molecular formula C12H10BrN3O and a molecular weight of 292.14 g/mol. Its IUPAC name is (4S)-4-(2-bromophenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-(2-bromophenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
PubChem CID135901925
Molecular FormulaC12H10BrN3O
Molecular Weight292.14 g/mol
Exact Mass291.00
IUPAC Name(4S)-4-(2-bromophenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
SMILESO=C1C[C@H](c2ccccc2Br)c2cn[nH]c2N1
InChIInChI=1S/C12H10BrN3O/c13-10-4-2-1-3-7(10)8-5-11(17)15-12-9(8)6-14-16-12/h1-4,6,8H,5H2,(H2,14,15,16,17)/t8-/m1/s1
InChIKeyAPSMUSNGLLCFLH-MRVPVSSYSA-N
XLogP2.65
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-bromophenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135637582
(4S)-4-(2-chlorophenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135902621
4-(2-prop-2-enoxyphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135637481
(4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135930793
4-(4-methylsulfanylphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135637572
(4R)-4-(4-methylsulfanylphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135902518
4-[3-(trifluoromethyl)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135636067
(4R)-4-[2-[(3-fluorophenyl)methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135902813
(4R)-4-(3-prop-2-ynoxyphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135950651
(4R)-4-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 136693377
4-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135634021
4-(3-propan-2-yloxyphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135633978

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-bromophenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-4-(2-bromophenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one (CID 135901925) is (4S)-4-(2-bromophenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-(2-bromophenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-(2-bromophenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one is O=C1C[C@H](c2ccccc2Br)c2cn[nH]c2N1.
What is the InChIKey of (4S)-4-(2-bromophenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The InChIKey is APSMUSNGLLCFLH-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H10BrN3O/c13-10-4-2-1-3-7(10)8-5-11(17)15-12-9(8)6-14-16-12/h1-4,6,8H,5H2,(H2,14,15,16,17)/t8-/m1/s1.
What are the key properties of (4S)-4-(2-bromophenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
(4S)-4-(2-bromophenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one has a molecular weight of 292.14 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-bromophenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135901925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).