1-methyl-5-[(4-methylphenyl)methylsulfonyl]-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

C23H27N3O3S — CID 53018459

IUPAC1-methyl-5-[(4-methylphenyl)methylsulfonyl]-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCc1ccc(CS(=O)(=O)N2CCc3c(c(COCc4ccccc4)nn3C)C2)cc1
InChIInChI=1S/C23H27N3O3S/c1-18-8-10-20(11-9-18)17-30(27,28)26-13-12-23-21(14-26)22(24-25(23)2)16-29-15-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3
InChIKeyNINKGOQESRSYLD-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.33
Rot. Bonds7

About 1-methyl-5-[(4-methylphenyl)methylsulfonyl]-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

1-methyl-5-[(4-methylphenyl)methylsulfonyl]-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 53018459) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-methyl-5-[(4-methylphenyl)methylsulfonyl]-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name1-methyl-5-[(4-methylphenyl)methylsulfonyl]-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID53018459
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name1-methyl-5-[(4-methylphenyl)methylsulfonyl]-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCc1ccc(CS(=O)(=O)N2CCc3c(c(COCc4ccccc4)nn3C)C2)cc1
InChIInChI=1S/C23H27N3O3S/c1-18-8-10-20(11-9-18)17-30(27,28)26-13-12-23-21(14-26)22(24-25(23)2)16-29-15-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3
InChIKeyNINKGOQESRSYLD-UHFFFAOYSA-N
XLogP3.33
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(Benzyloxy)methyl]-5-(4-fluorobenzenesulfonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine
CID 50832722
3-[(Benzyloxy)methyl]-5-(3-fluorobenzenesulfonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine
CID 50832723
3-[(Benzyloxy)methyl]-5-(2-fluorobenzenesulfonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine
CID 50832736
5-(benzylsulfonyl)-3-{[(2-fluorobenzyl)oxy]methyl}-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 53018460
5-(2,5-Dimethylbenzenesulfonyl)-3-{[(2-fluorophenyl)methoxy]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine
CID 53018461
5-(2-Ethylbenzenesulfonyl)-3-{[(2-fluorophenyl)methoxy]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine
CID 53018462
5-(4-Fluoro-3-methylbenzenesulfonyl)-1-methyl-3-{[(4-methylphenyl)methoxy]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine
CID 53018465
5-(3-Fluoro-4-methylbenzenesulfonyl)-1-methyl-3-{[(4-methylphenyl)methoxy]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine
CID 53018469
5-[(2-fluorophenyl)methylsulfonyl]-1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 53018470
5-[(3-Fluorophenyl)methanesulfonyl]-1-methyl-3-{[(4-methylphenyl)methoxy]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine
CID 53018471
5-(2,5-Dimethylbenzenesulfonyl)-3-{[(3-fluorophenyl)methoxy]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine
CID 53018475
3-{[(3-Fluorophenyl)methoxy]methyl}-1-methyl-5-[(4-methylphenyl)methanesulfonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine
CID 53018476

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(4-methylphenyl)methylsulfonyl]-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 1-methyl-5-[(4-methylphenyl)methylsulfonyl]-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 53018459) is 1-methyl-5-[(4-methylphenyl)methylsulfonyl]-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 1-methyl-5-[(4-methylphenyl)methylsulfonyl]-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 1-methyl-5-[(4-methylphenyl)methylsulfonyl]-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is Cc1ccc(CS(=O)(=O)N2CCc3c(c(COCc4ccccc4)nn3C)C2)cc1.
What is the InChIKey of 1-methyl-5-[(4-methylphenyl)methylsulfonyl]-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The InChIKey is NINKGOQESRSYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-18-8-10-20(11-9-18)17-30(27,28)26-13-12-23-21(14-26)22(24-25(23)2)16-29-15-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3.
What are the key properties of 1-methyl-5-[(4-methylphenyl)methylsulfonyl]-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
1-methyl-5-[(4-methylphenyl)methylsulfonyl]-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 425.55 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(4-methylphenyl)methylsulfonyl]-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 53018459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).