(3R)-3-methyl-4-[1-(3-methylsulfonylphenyl)-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-5-yl]morpholine

C21H22N6O3S — CID 156699443

IUPAC(3R)-3-methyl-4-[1-(3-methylsulfonylphenyl)-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-5-yl]morpholine
SMILESC[C@@H]1COCCN1c1ccc2c(n1)c(-c1ccn[nH]1)nn2-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C21H22N6O3S/c1-14-13-30-11-10-26(14)19-7-6-18-21(23-19)20(17-8-9-22-24-17)25-27(18)15-4-3-5-16(12-15)31(2,28)29/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,24)/t14-/m1/s1
InChIKeyQNTSNUYWDGQGDL-CQSZACIVSA-N
MW438.51 g/mol
LogP2.44
Rot. Bonds4

About (3R)-3-methyl-4-[1-(3-methylsulfonylphenyl)-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-5-yl]morpholine

(3R)-3-methyl-4-[1-(3-methylsulfonylphenyl)-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-5-yl]morpholine (PubChem CID 156699443) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is (3R)-3-methyl-4-[1-(3-methylsulfonylphenyl)-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-5-yl]morpholine.

Molecular Properties

Compound Name(3R)-3-methyl-4-[1-(3-methylsulfonylphenyl)-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-5-yl]morpholine
PubChem CID156699443
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name(3R)-3-methyl-4-[1-(3-methylsulfonylphenyl)-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-5-yl]morpholine
SMILESC[C@@H]1COCCN1c1ccc2c(n1)c(-c1ccn[nH]1)nn2-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C21H22N6O3S/c1-14-13-30-11-10-26(14)19-7-6-18-21(23-19)20(17-8-9-22-24-17)25-27(18)15-4-3-5-16(12-15)31(2,28)29/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,24)/t14-/m1/s1
InChIKeyQNTSNUYWDGQGDL-CQSZACIVSA-N
XLogP2.44
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[1-(3-methylsulfonylphenyl)-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-5-yl]morpholine?
The IUPAC name of (3R)-3-methyl-4-[1-(3-methylsulfonylphenyl)-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-5-yl]morpholine (CID 156699443) is (3R)-3-methyl-4-[1-(3-methylsulfonylphenyl)-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-5-yl]morpholine.
What is the SMILES notation for (3R)-3-methyl-4-[1-(3-methylsulfonylphenyl)-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-5-yl]morpholine?
The canonical SMILES for (3R)-3-methyl-4-[1-(3-methylsulfonylphenyl)-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-5-yl]morpholine is C[C@@H]1COCCN1c1ccc2c(n1)c(-c1ccn[nH]1)nn2-c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of (3R)-3-methyl-4-[1-(3-methylsulfonylphenyl)-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-5-yl]morpholine?
The InChIKey is QNTSNUYWDGQGDL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-14-13-30-11-10-26(14)19-7-6-18-21(23-19)20(17-8-9-22-24-17)25-27(18)15-4-3-5-16(12-15)31(2,28)29/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,24)/t14-/m1/s1.
What are the key properties of (3R)-3-methyl-4-[1-(3-methylsulfonylphenyl)-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-5-yl]morpholine?
(3R)-3-methyl-4-[1-(3-methylsulfonylphenyl)-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-5-yl]morpholine has a molecular weight of 438.51 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-[1-(3-methylsulfonylphenyl)-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-5-yl]morpholine is sourced from PubChem (CID 156699443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).