(2R)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxy-1-(4-phenylpiperazin-1-yl)propan-1-one

C27H29N5O2 — CID 94079192

IUPAC(2R)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxy-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCc1nn(C)c2nc(O[C@H](C)C(=O)N3CCN(c4ccccc4)CC3)cc(-c3ccccc3)c12
InChIInChI=1S/C27H29N5O2/c1-19-25-23(21-10-6-4-7-11-21)18-24(28-26(25)30(3)29-19)34-20(2)27(33)32-16-14-31(15-17-32)22-12-8-5-9-13-22/h4-13,18,20H,14-17H2,1-3H3/t20-/m1/s1
InChIKeyWLPZYUWRZOCXFL-HXUWFJFHSA-N
MW455.56 g/mol
LogP4.06
Rot. Bonds5

About (2R)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxy-1-(4-phenylpiperazin-1-yl)propan-1-one

(2R)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxy-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 94079192) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is (2R)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxy-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxy-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID94079192
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name(2R)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxy-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCc1nn(C)c2nc(O[C@H](C)C(=O)N3CCN(c4ccccc4)CC3)cc(-c3ccccc3)c12
InChIInChI=1S/C27H29N5O2/c1-19-25-23(21-10-6-4-7-11-21)18-24(28-26(25)30(3)29-19)34-20(2)27(33)32-16-14-31(15-17-32)22-12-8-5-9-13-22/h4-13,18,20H,14-17H2,1-3H3/t20-/m1/s1
InChIKeyWLPZYUWRZOCXFL-HXUWFJFHSA-N
XLogP4.06
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(2,6-dimethylphenyl)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxypropanamide
CID 94079120
(2S)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxy-N-(2-ethylphenyl)propanamide
CID 94079122
2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxy-N-(4-propan-2-ylphenyl)propanamide
CID 50791417
N-(2,5-dimethylphenyl)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxypropanamide
CID 50791248
(2S)-N-(4-acetylphenyl)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxypropanamide
CID 94079091
N-(2,5-dimethoxyphenyl)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxypropanamide
CID 50791276
(2R)-N-(2,4-dimethoxyphenyl)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxypropanamide
CID 94079112
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropan-1-one
CID 94079386
4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743323
2-(3,5-dimethoxyphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 17395855
1,3,6-trimethyl-4-phenylpyrazolo[3,4-b]pyridine
CID 134120564
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropan-1-one
CID 94079268

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxy-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2R)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxy-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 94079192) is (2R)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxy-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxy-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxy-1-(4-phenylpiperazin-1-yl)propan-1-one is Cc1nn(C)c2nc(O[C@H](C)C(=O)N3CCN(c4ccccc4)CC3)cc(-c3ccccc3)c12.
What is the InChIKey of (2R)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxy-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is WLPZYUWRZOCXFL-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-19-25-23(21-10-6-4-7-11-21)18-24(28-26(25)30(3)29-19)34-20(2)27(33)32-16-14-31(15-17-32)22-12-8-5-9-13-22/h4-13,18,20H,14-17H2,1-3H3/t20-/m1/s1.
What are the key properties of (2R)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxy-1-(4-phenylpiperazin-1-yl)propan-1-one?
(2R)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxy-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 455.56 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxy-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 94079192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).