4-(3-chlorophenyl)-3-ethoxy-N-[(1S,2S)-2-hydroxy-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)propyl]-N-methylbenzamide

C26H27ClN4O3 — CID 177286932

IUPAC4-(3-chlorophenyl)-3-ethoxy-N-[(1S,2S)-2-hydroxy-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)propyl]-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)[C@@H](c2cnc(C)c3cn[nH]c23)[C@H](C)O)ccc1-c1cccc(Cl)c1
InChIInChI=1S/C26H27ClN4O3/c1-5-34-23-12-18(9-10-20(23)17-7-6-8-19(27)11-17)26(33)31(4)25(16(3)32)22-13-28-15(2)21-14-29-30-24(21)22/h6-14,16,25,32H,5H2,1-4H3,(H,29,30)/t16-,25+/m0/s1
InChIKeyQAJZPWOYDFARDM-IVCQMTBJSA-N
MW478.98 g/mol
LogP5.18
Rot. Bonds7

About 4-(3-chlorophenyl)-3-ethoxy-N-[(1S,2S)-2-hydroxy-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)propyl]-N-methylbenzamide

4-(3-chlorophenyl)-3-ethoxy-N-[(1S,2S)-2-hydroxy-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)propyl]-N-methylbenzamide (PubChem CID 177286932) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-ethoxy-N-[(1S,2S)-2-hydroxy-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)propyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-ethoxy-N-[(1S,2S)-2-hydroxy-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)propyl]-N-methylbenzamide
PubChem CID177286932
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC Name4-(3-chlorophenyl)-3-ethoxy-N-[(1S,2S)-2-hydroxy-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)propyl]-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)[C@@H](c2cnc(C)c3cn[nH]c23)[C@H](C)O)ccc1-c1cccc(Cl)c1
InChIInChI=1S/C26H27ClN4O3/c1-5-34-23-12-18(9-10-20(23)17-7-6-8-19(27)11-17)26(33)31(4)25(16(3)32)22-13-28-15(2)21-14-29-30-24(21)22/h6-14,16,25,32H,5H2,1-4H3,(H,29,30)/t16-,25+/m0/s1
InChIKeyQAJZPWOYDFARDM-IVCQMTBJSA-N
XLogP5.18
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethoxy-4-(3-fluorophenyl)-N-[2-hydroxy-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]-N-methylbenzamide
CID 177350202
3-ethoxy-4-(3-fluorophenyl)-N-(2-hydroxypropyl)-N-[(1R)-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]benzamide
CID 177350312
4-(3-chlorophenyl)-N-[(1R)-3-(dimethylamino)-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)propyl]-3-ethoxy-N-methylbenzamide
CID 177287071
3-ethoxy-N-[(1R)-1-[4-(fluoromethyl)-1H-indazol-7-yl]-2-methylpropyl]-4-(3-fluorophenyl)-N-methylbenzamide
CID 171106815
3-ethoxy-4-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)-N-[(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]benzamide
CID 177286957
[3-[[4-(3-chlorophenyl)-3-ethoxybenzoyl]-methylamino]-3-(1H-pyrazolo[4,3-c]pyridin-7-yl)propyl]-diethyl-hydroxyazanium
CID 177350331
3-ethoxy-4-(3-fluorophenyl)-N-[1-(4-isocyano-1H-indazol-7-yl)ethyl]-N-methylbenzamide
CID 170521505
3-ethoxy-4-(3-fluorophenyl)-N-[(1S)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide
CID 170020764
3-ethoxy-4-(3-fluorophenyl)-N-[(1R)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide
CID 170020763
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1R)-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]benzamide
CID 165385355
4-(3-chlorophenyl)-3-cyclopropyloxy-N-methyl-N-[(6-methyl-1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide
CID 171106899
3-ethoxy-N-methyl-4-phenyl-N-[(1R)-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]benzamide
CID 174193012

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-ethoxy-N-[(1S,2S)-2-hydroxy-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)propyl]-N-methylbenzamide?
The IUPAC name of 4-(3-chlorophenyl)-3-ethoxy-N-[(1S,2S)-2-hydroxy-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)propyl]-N-methylbenzamide (CID 177286932) is 4-(3-chlorophenyl)-3-ethoxy-N-[(1S,2S)-2-hydroxy-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)propyl]-N-methylbenzamide.
What is the SMILES notation for 4-(3-chlorophenyl)-3-ethoxy-N-[(1S,2S)-2-hydroxy-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)propyl]-N-methylbenzamide?
The canonical SMILES for 4-(3-chlorophenyl)-3-ethoxy-N-[(1S,2S)-2-hydroxy-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)propyl]-N-methylbenzamide is CCOc1cc(C(=O)N(C)[C@@H](c2cnc(C)c3cn[nH]c23)[C@H](C)O)ccc1-c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-3-ethoxy-N-[(1S,2S)-2-hydroxy-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)propyl]-N-methylbenzamide?
The InChIKey is QAJZPWOYDFARDM-IVCQMTBJSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-5-34-23-12-18(9-10-20(23)17-7-6-8-19(27)11-17)26(33)31(4)25(16(3)32)22-13-28-15(2)21-14-29-30-24(21)22/h6-14,16,25,32H,5H2,1-4H3,(H,29,30)/t16-,25+/m0/s1.
What are the key properties of 4-(3-chlorophenyl)-3-ethoxy-N-[(1S,2S)-2-hydroxy-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)propyl]-N-methylbenzamide?
4-(3-chlorophenyl)-3-ethoxy-N-[(1S,2S)-2-hydroxy-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)propyl]-N-methylbenzamide has a molecular weight of 478.98 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-ethoxy-N-[(1S,2S)-2-hydroxy-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)propyl]-N-methylbenzamide is sourced from PubChem (CID 177286932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).